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AMBER Archive (2009)
Subject: [AMBER] Error in MM PBSA
From: Vikas Sharma (vs_vikassharma_at_yahoo.co.in)
Date: Wed May 06 2009 - 03:35:57 CDT
- Previous message: Syed Tarique Moin: "RE: [AMBER] QM/MM"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
Dear All,
I am working on MM PBSA.. I have completed the production MD..
I am following AMBER ADVANCED TUTORIALS
TUTORIAL 3-SECTION 1,2,3
i i have problems while calculating the binding free energy of the ligand.. when i gave the command:
mm_pbsa.pl binding_energy.mmpbsa > binding_energy.log...
i gotthis error : no data for 0+0 PB ELRAELE
i have pasted the extract_coords.log & binding_energy.logfiles below
how can i solve this
thanks
1. To extract the snapshots i gave the command: mm_pbsa.pl extract_coords.mmpbsa > extract_coords.log
the extract_coords.log file is :
=>> Init
data
Presuming executables of amber suite
to be in /opt/amber10/exe
=>> Reading input parameters
Found PREFIX => snapshot
Found PATH =>
/home/bharatam/amberresults/vikamb_qresults
Found COMPLEX => 1
Found RECEPTOR => 1
Found LIGAND => 1
Found COMPT =>
/home/bharatam/amberresults/vikamb_q/q_A_wr.prmtop
Found RECPT =>
/home/bharatam/amberresults/vikamb_q/q_A.prmtop
Found LIGPT =>
/home/bharatam/amberresults/vikamb_q/q_wr.prmtop
Found GC => 1
Found AS => 0
Found DC => 0
Found MM => 0
Found GB => 0
Found PB => 0
Found MS => 0
Found NM => 0
Found BOX => YES
Found NTOTAL => 37435
Found NSTART => 1
Found NSTOP => 200
Found NFREQ => 4
Found NUMBER_LIG_GROUPS => 1
Found LSTART => 3716
Found LSTOP => 3757
Found NUMBER_REC_GROUPS => 1
Found RSTART => 1
Found RSTOP => 3715
Found TRAJECTORY =>
/home/bharatam/amberresults/vikamb_q/prod.mdcrd
=>> Checking sanity
Checking GENERAL
Setting START to default 1
Setting STOP to default 10e10
Setting OFFSET to default 1
Setting VERBOSE to default 0
Checking GC
Checking TRAJ
=>> Creating input
make_crd input
=>> Creating coordinates
Executing makecrd
Amber8 Module: make_crg_hg
usage: make_crd_hg < trajectory_file
Box info found: 65.3060000000000 83.4880000000000
68.2590000000000
Box info found: 65.3660000000000 83.5660000000000
68.3220000000000
Box info found: 65.3380000000000 83.5300000000000
68.2930000000000
Box info found: 65.3130000000000 83.4980000000000
68.2670000000000
Box info found: 65.2820000000000 83.4580000000000
68.2340000000000
Box info found: 65.3330000000000 83.5240000000000
68.2880000000000
Box info found: 65.3050000000000 83.4870000000000
68.2580000000000
Box info found: 65.2870000000000 83.4650000000000
68.2390000000000
Box info found: 65.2970000000000 83.4780000000000
68.2500000000000
Box info found: 65.3020000000000 83.4840000000000
68.2550000000000
Box info found: 65.3060000000000 83.4890000000000
68.2590000000000
Box info found: 65.3230000000000 83.5100000000000
68.2770000000000
Box info found: 65.3050000000000 83.4880000000000
68.2580000000000
Box info found: 65.2850000000000 83.4620000000000
68.2370000000000
Box info found: 65.2870000000000 83.4640000000000
68.2390000000000
Box info found: 65.3180000000000 83.5050000000000
68.2720000000000
Box info found: 65.3000000000000 83.4820000000000
68.2530000000000
Box info found: 65.3080000000000 83.4910000000000
68.2610000000000
Box info found: 65.3050000000000 83.4870000000000
68.2580000000000
Box info found: 65.3290000000000 83.5180000000000
68.2830000000000
Box info found: 65.2840000000000 83.4600000000000
68.2360000000000
Box info found: 65.3010000000000 83.4820000000000
68.2540000000000
Box info found: 65.2940000000000 83.4730000000000
68.2470000000000
Box info found: 65.2700000000000 83.4420000000000
68.2210000000000
Box info found: 65.2840000000000 83.4610000000000
68.2360000000000
Box info found: 65.3140000000000 83.4990000000000
68.2670000000000
Box info found: 65.2780000000000 83.4530000000000
68.2300000000000
Box info found: 65.2890000000000 83.4660000000000
68.2410000000000
Box info found: 65.3170000000000 83.5030000000000
68.2700000000000
Box info found: 65.3160000000000 83.5010000000000
68.2690000000000
Box info found: 65.2900000000000 83.4690000000000
68.2430000000000
Box info found: 65.3210000000000 83.5070000000000
68.2740000000000
Box info found: 65.2720000000000 83.4450000000000
68.2230000000000
Box info found: 65.2690000000000 83.4420000000000
68.2210000000000
Box info found: 65.3220000000000 83.5090000000000
68.2760000000000
Box info found: 65.3180000000000 83.5040000000000
68.2720000000000
Box info found: 65.3240000000000 83.5120000000000
68.2780000000000
Box info found: 65.3150000000000 83.5000000000000
68.2690000000000
Box info found: 65.3140000000000 83.4990000000000
68.2670000000000
Box info found: 65.3470000000000 83.5410000000000
68.3020000000000
Box info found: 65.3230000000000 83.5100000000000
68.2770000000000
Box info found: 65.3580000000000 83.5560000000000
68.3140000000000
Box info found: 65.3090000000000 83.4920000000000
68.2620000000000
Box info found: 65.3080000000000 83.4910000000000
68.2610000000000
Box info found: 65.3030000000000 83.4850000000000
68.2560000000000
Box info found: 65.3300000000000 83.5190000000000
68.2840000000000
Box info found: 65.3300000000000 83.5200000000000
68.2850000000000
Box info found: 65.3190000000000 83.5050000000000
68.2730000000000
Box info found: 65.3030000000000 83.4850000000000
68.2560000000000
Box info found: 65.3640000000000 83.5630000000000
68.3200000000000
Box info found: 65.3580000000000 83.5550000000000
68.3130000000000
Box info found: 65.3300000000000 83.5190000000000
68.2840000000000
Box info found: 65.3140000000000 83.4980000000000
68.2670000000000
Box info found: 65.3720000000000 83.5730000000000
68.3280000000000
Box info found: 65.3210000000000 83.5080000000000
68.2750000000000
Box info found: 65.3330000000000 83.5230000000000
68.2870000000000
Box info found: 65.3360000000000 83.5270000000000
68.2900000000000
Box info found: 65.3430000000000 83.5360000000000
68.2980000000000
Box info found: 65.3680000000000 83.5680000000000
68.3240000000000
Box info found: 65.3060000000000 83.4890000000000
68.2590000000000
Box info found: 65.3610000000000 83.5590000000000
68.3170000000000
Box info found: 65.3280000000000 83.5170000000000
68.2820000000000
Box info found: 65.2980000000000 83.4790000000000
68.2510000000000
Box info found: 65.3300000000000 83.5200000000000
68.2840000000000
Box info found: 65.3500000000000 83.5450000000000
68.3050000000000
Box info found: 65.3360000000000 83.5270000000000
68.2900000000000
Box info found: 65.3650000000000 83.5640000000000
68.3210000000000
Box info found: 65.3480000000000 83.5420000000000
68.3030000000000
Box info found: 65.3200000000000 83.5060000000000
68.2730000000000
Box info found: 65.3340000000000 83.5240000000000
68.2880000000000
Box info found: 65.3450000000000 83.5380000000000
68.2990000000000
Box info found: 65.3070000000000 83.4900000000000
68.2610000000000
Box info found: 65.3230000000000 83.5110000000000
68.2770000000000
Box info found: 65.3480000000000 83.5420000000000
68.3030000000000
Box info found: 65.3310000000000 83.5210000000000
68.2850000000000
Box info found: 65.3250000000000 83.5120000000000
68.2790000000000
Box info found: 65.3390000000000 83.5300000000000
68.2930000000000
Box info found: 65.3320000000000 83.5230000000000
68.2870000000000
Box info found: 65.3280000000000 83.5160000000000
68.2820000000000
Box info found: 65.3550000000000 83.5510000000000
68.3100000000000
Box info found: 65.3690000000000 83.5690000000000
68.3250000000000
Box info found: 65.3800000000000 83.5830000000000
68.3360000000000
Box info found: 65.3500000000000 83.5460000000000
68.3060000000000
Box info found: 65.3480000000000 83.5430000000000
68.3030000000000
Box info found: 65.3830000000000 83.5870000000000
68.3390000000000
Box info found: 65.3600000000000 83.5580000000000
68.3160000000000
Box info found: 65.3390000000000 83.5310000000000
68.2930000000000
Box info found: 65.3260000000000 83.5140000000000
68.2800000000000
Box info found: 65.3170000000000 83.5020000000000
68.2700000000000
Box info found: 65.3970000000000 83.6050000000000
68.3540000000000
Box info found: 65.3830000000000 83.5870000000000
68.3390000000000
Box info found: 65.3360000000000 83.5280000000000
68.2910000000000
Box info found: 65.3550000000000 83.5510000000000
68.3100000000000
Box info found: 65.3420000000000 83.5340000000000
68.2960000000000
Box info found: 65.3670000000000 83.5670000000000
68.3230000000000
Box info found: 65.3680000000000 83.5680000000000
68.3240000000000
Box info found: 65.3610000000000 83.5600000000000
68.3170000000000
Box info found: 65.3850000000000 83.5900000000000
68.3420000000000
Box info found: 65.3880000000000 83.5930000000000
68.3440000000000
Box info found: 65.3800000000000 83.5830000000000
68.3360000000000
Box info found: 65.3720000000000 83.5730000000000
68.3280000000000
Box info found: 65.3840000000000 83.5890000000000
68.3410000000000
Box info found: 65.3890000000000 83.5950000000000
68.3460000000000
Box info found: 65.3630000000000 83.5620000000000
68.3190000000000
Box info found: 65.3980000000000 83.6060000000000
68.3550000000000
Box info found: 65.3620000000000 83.5610000000000
68.3180000000000
Box info found: 65.3790000000000 83.5820000000000
68.3350000000000
Box info found: 65.3310000000000 83.5210000000000
68.2850000000000
Box info found: 65.3550000000000 83.5520000000000
68.3100000000000
Box info found: 65.3500000000000 83.5450000000000
68.3050000000000
Box info found: 65.3610000000000 83.5600000000000
68.3170000000000
Box info found: 65.3940000000000 83.6020000000000
68.3510000000000
Box info found: 65.3710000000000 83.5720000000000
68.3270000000000
Box info found: 65.3480000000000 83.5430000000000
68.3030000000000
Box info found: 65.3270000000000 83.5150000000000
68.2810000000000
Box info found: 65.3400000000000 83.5330000000000
68.2950000000000
Box info found: 65.3390000000000 83.5310000000000
68.2940000000000
Box info found: 65.3740000000000 83.5750000000000
68.3300000000000
Box info found: 65.3890000000000 83.5950000000000
68.3460000000000
Box info found: 65.3760000000000 83.5780000000000
68.3320000000000
Box info found: 65.3510000000000 83.5470000000000
68.3060000000000
Box info found: 65.3770000000000 83.5800000000000
68.3340000000000
Box info found: 65.3620000000000 83.5600000000000
68.3170000000000
Box info found: 65.3830000000000 83.5870000000000
68.3400000000000
Box info found: 65.3410000000000 83.5330000000000
68.2960000000000
Box info found: 65.3340000000000 83.5240000000000
68.2880000000000
Box info found: 65.3700000000000 83.5700000000000
68.3260000000000
Box info found: 65.3480000000000 83.5420000000000
68.3030000000000
Box info found: 65.3870000000000 83.5920000000000
68.3430000000000
Box info found: 65.3940000000000 83.6020000000000
68.3510000000000
Box info found: 65.4020000000000 83.6120000000000
68.3590000000000
Box info found: 65.4200000000000 83.6350000000000
68.3780000000000
Box info found: 65.3590000000000 83.5570000000000
68.3150000000000
Box info found: 65.3940000000000 83.6010000000000
68.3510000000000
Box info found: 65.3580000000000 83.5550000000000
68.3130000000000
Box info found: 65.3860000000000 83.5910000000000
68.3420000000000
Box info found: 65.3960000000000 83.6030000000000
68.3530000000000
Box info found: 65.3850000000000 83.5900000000000
68.3420000000000
Box info found: 65.3280000000000 83.5170000000000
68.2820000000000
Box info found: 65.3450000000000 83.5390000000000
68.3000000000000
Box info found: 65.3360000000000 83.5270000000000
68.2900000000000
Box info found: 65.3400000000000 83.5320000000000
68.2940000000000
Box info found: 65.3570000000000 83.5540000000000
68.3120000000000
Box info found: 65.3860000000000 83.5910000000000
68.3430000000000
Box info found: 65.4350000000000 83.6530000000000
68.3930000000000
Box info found: 65.3330000000000 83.5230000000000
68.2870000000000
Box info found: 65.3780000000000 83.5800000000000
68.3340000000000
Box info found: 65.3840000000000 83.5880000000000
68.3400000000000
Box info found: 65.4000000000000 83.6090000000000
68.3570000000000
Box info found: 65.3610000000000 83.5590000000000
68.3170000000000
Box info found: 65.3400000000000 83.5320000000000
68.2940000000000
Box info found: 65.3260000000000 83.5150000000000
68.2800000000000
Box info found: 65.3470000000000 83.5410000000000
68.3020000000000
Box info found: 65.3970000000000 83.6050000000000
68.3540000000000
Box info found: 65.3710000000000 83.5710000000000
68.3270000000000
Box info found: 65.3820000000000 83.5860000000000
68.3390000000000
Box info found: 65.3530000000000 83.5490000000000
68.3080000000000
Box info found: 65.3660000000000 83.5660000000000
68.3220000000000
Box info found: 65.3670000000000 83.5670000000000
68.3230000000000
Box info found: 65.3820000000000 83.5860000000000
68.3390000000000
Box info found: 65.3700000000000 83.5710000000000
68.3260000000000
Box info found: 65.3730000000000 83.5740000000000
68.3290000000000
Box info found: 65.4010000000000 83.6100000000000
68.3590000000000
Box info found: 65.3760000000000 83.5790000000000
68.3330000000000
Box info found: 65.3640000000000 83.5630000000000
68.3200000000000
Box info found: 65.3630000000000 83.5620000000000
68.3190000000000
Box info found: 65.3730000000000 83.5740000000000
68.3290000000000
Box info found: 65.3830000000000 83.5870000000000
68.3390000000000
Box info found: 65.3900000000000 83.5970000000000
68.3470000000000
Box info found: 65.3560000000000 83.5530000000000
68.3120000000000
Box info found: 65.3700000000000 83.5700000000000
68.3260000000000
Box info found: 65.3910000000000 83.5970000000000
68.3470000000000
Box info found: 65.3710000000000 83.5720000000000
68.3270000000000
Box info found: 65.4160000000000 83.6290000000000
68.3740000000000
Box info found: 65.4120000000000 83.6250000000000
68.3700000000000
Box info found: 65.3660000000000 83.5660000000000
68.3220000000000
Box info found: 65.3620000000000 83.5610000000000
68.3180000000000
Box info found: 65.3960000000000 83.6040000000000
68.3530000000000
Box info found: 65.3970000000000 83.6060000000000
68.3550000000000
Box info found: 65.3660000000000 83.5650000000000
68.3220000000000
Box info found: 65.3590000000000 83.5560000000000
68.3140000000000
Box info found: 65.3650000000000 83.5650000000000
68.3210000000000
Box info found: 65.3720000000000 83.5730000000000
68.3280000000000
Box info found: 65.3750000000000 83.5760000000000
68.3310000000000
Box info found: 65.3300000000000 83.5190000000000
68.2840000000000
Box info found: 65.4170000000000 83.6310000000000
68.3760000000000
Box info found: 65.4250000000000 83.6410000000000
68.3840000000000
Box info found: 65.3790000000000 83.5820000000000
68.3360000000000
Box info found: 65.3570000000000 83.5540000000000
68.3120000000000
Box info found: 65.3550000000000 83.5510000000000
68.3100000000000
Box info found: 65.3540000000000 83.5500000000000
68.3100000000000
Box info found: 65.3500000000000 83.5450000000000
68.3050000000000
Box info found: 65.3880000000000 83.5930000000000
68.3450000000000
Box info found: 65.3710000000000 83.5720000000000
68.3270000000000
Box info found: 65.3650000000000 83.5640000000000
68.3210000000000
Box info found: 65.3810000000000 83.5840000000000
68.3370000000000
Box info found: 65.4110000000000 83.6230000000000
68.3690000000000
Box info found: 65.3540000000000 83.5510000000000
68.3100000000000
Box info found: 65.4000000000000 83.6090000000000
68.3570000000000
Box info found: 65.3720000000000 83.5730000000000
68.3280000000000
2. then i went for the binding free energy calculation..
i gave the commandmm_pbsa.pl binding_energy.mmpbsa > binding_energy.log
binding_energy.log file:
=>> Init
data
Presuming executables of amber suite
to be in /opt/amber10/exe
=>> Reading input parameters
Found PREFIX => snapshot
Found PATH =>
/home/bharatam/amberresults/vikamb_qresults
Found COMPLEX => 1
Found RECEPTOR => 1
Found LIGAND => 1
Found COMPT =>
/home/bharatam/amberresults/vikamb_q/q_A_wr.prmtop
Found RECPT =>
/home/bharatam/amberresults/vikamb_q/q_A.prmtop
Found LIGPT =>
/home/bharatam/amberresults/vikamb_q/q_wr.prmtop
Found GC => 0
Found AS => 0
Found DC => 0
Found MM => 1
Found GB => 1
Found PB => 1
Found MS => 1
Found NM => 0
Found PROC => 2
Found REFE => 0
Found INDI => 1.0
Found EXDI => 80.0
Found SCALE => 2
Found LINIT => 1000
Found PRBRAD => 1.4
Found ISTRNG => 0.0
Found RADIOPT => 0
Found NPOPT => 1
Found CAVITY_SURFTEN =>
0.0072
Found CAVITY_OFFSET => 0.00
Found SURFTEN => 0.0072
Found SURFOFF => 0.00
Found DIELC => 1.0
Found IGB => 2
Found GBSA => 1
Found SALTCON => 0.00
Found EXTDIEL => 80.0
Found INTDIEL => 1.0
Found SURFTEN => 0.0072
Found SURFOFF => 0.00
Found PROBE => 0.0
=>> Checking sanity
Checking GENERAL
Setting START to default 1
Setting STOP to default 10e10
Setting OFFSET to default 1
Setting VERBOSE to default 0
Checking MM
Checking PB
Checking GB
Checking MS
=>> Creating input
Sander input
PBSA input
=>> Calculating energy / entropy contributions
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.1
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.2
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.3
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.4
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.5
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for /home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.6
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.7
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.8
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.9
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.10
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.11
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.12
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.13
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.14
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.15
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.16
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.17
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.18
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.19
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.20
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.21
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.22
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.23
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.24
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for /home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.25
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.26
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.27
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.28
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.29
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for /home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.30
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.31
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.32
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.33
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.34
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for /home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.35
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.36
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.37
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.38
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.39
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.40
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.41
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.42
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.43
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.44
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.45
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.46
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.47
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.48
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.49
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_com.crd.50
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.1
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.2
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.3
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for /home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.4
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.5
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.6
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.7
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.8
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for /home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.9
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.10
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.11
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.12
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.13
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.14
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.15
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.16
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.17
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.18
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.19
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.20
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.21
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.22
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.23
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.24
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.25
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.26
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.27
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for /home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.28
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.29
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.30
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.31
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.32
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for /home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.33
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.34
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.35
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.36
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.37
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for /home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.38
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.39
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.40
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.41
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.42
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.43
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.44
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.45
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.46
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.47
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.48
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.49
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_rec.crd.50
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.1
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.2
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.3
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.4
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.5
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.6
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for /home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.7
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.8
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.9
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.10
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.11
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.12
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.13
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.14
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.15
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.16
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.17
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.18
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.19
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.20
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.21
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.22
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.23
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.24
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.25
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.26
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.27
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.28
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.29
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.30
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for /home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.31
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.32
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.33
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.34
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.35
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for /home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.36
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.37
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.38
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.39
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.40
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.41
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.42
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.43
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.44
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.45
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.46
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.47
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.48
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.49
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
Calc contrib for
/home/bharatam/amberresults/vikamb_qresults/snapshot_lig.crd.50
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
Calc MS
=>> Doing statistics
=>> Values of global variables
TEMP = 300
R = 8.314
gammaP = 0.0072
betaP = 0.00
gammaG = 0.0072
betaG = 0.00
=>> Reading input
=>> Reordering files
Final order:
1. snapshot_com.all.out: -
2. snapshot_rec.all.out: -
3. snapshot_lig.all.out: -
=>> Reading files
Reading snapshot_com.all.out
WARNING: Missing PBNONPOL for PB in 0
-> Taken from -1
WARNING: Missing ELRAELE for PB in 0
-> Taken from -1
WARNING: Missing EPB for PB in 0
-> Taken from -1
WARNING: Missing PBNONPOL for PB in 1
-> Taken from 0
WARNING: Missing ELRAELE for PB in 1
-> Taken from 0
WARNING: Missing EPB for PB in 1
-> Taken from 0
WARNING: Missing PBNONPOL for PB in 2
-> Taken from 1
WARNING: Missing ELRAELE for PB in 2
-> Taken from 1
WARNING: Missing EPB for PB in 2
-> Taken from 1
WARNING: Missing PBNONPOL for PB in 3
-> Taken from 2
WARNING: Missing ELRAELE for PB in 3
-> Taken from 2
WARNING: Missing EPB for PB in 3
-> Taken from 2
WARNING: Missing PBNONPOL for PB in 4
-> Taken from 3
WARNING: Missing ELRAELE for PB in 4
-> Taken from 3
WARNING: Missing EPB for PB in 4
-> Taken from 3
WARNING: Missing PBNONPOL for PB in 5
-> Taken from 4
WARNING: Missing ELRAELE for PB in 5
-> Taken from 4
WARNING: Missing EPB for PB in 5
-> Taken from 4
WARNING: Missing PBNONPOL for PB in 6
-> Taken from 5
WARNING: Missing ELRAELE for PB in 6
-> Taken from 5
WARNING: Missing EPB for PB in 6
-> Taken from 5
WARNING: Missing PBNONPOL for PB in 7
-> Taken from 6
WARNING: Missing ELRAELE for PB in 7
-> Taken from 6
WARNING: Missing EPB for PB in 7
-> Taken from 6
WARNING: Missing PBNONPOL for PB in 8
-> Taken from 7
WARNING: Missing ELRAELE for PB in 8
-> Taken from 7
WARNING: Missing EPB for PB in 8
-> Taken from 7
WARNING: Missing PBNONPOL for PB in 9
-> Taken from 8
WARNING: Missing ELRAELE for PB in 9
-> Taken from 8
WARNING: Missing EPB for PB in 9
-> Taken from 8
WARNING: Missing PBNONPOL for PB in
10 -> Taken from 9
WARNING: Missing ELRAELE for PB in 10
-> Taken from 9
WARNING: Missing EPB for PB in 10
-> Taken from 9
WARNING: Missing PBNONPOL for PB in
11 -> Taken from 10
WARNING: Missing ELRAELE for PB in 11
-> Taken from 10
WARNING: Missing EPB for PB in 11
-> Taken from 10
WARNING: Missing PBNONPOL for PB in
12 -> Taken from 11
WARNING: Missing ELRAELE for PB in 12
-> Taken from 11
WARNING: Missing EPB for PB in 12
-> Taken from 11
WARNING: Missing PBNONPOL for PB in
13 -> Taken from 12
WARNING: Missing ELRAELE for PB in 13
-> Taken from 12
WARNING: Missing EPB for PB in 13
-> Taken from 12
WARNING: Missing PBNONPOL for PB in
14 -> Taken from 13
WARNING: Missing ELRAELE for PB in 14
-> Taken from 13
WARNING: Missing EPB for PB in 14
-> Taken from 13
WARNING: Missing PBNONPOL for PB in
15 -> Taken from 14
WARNING: Missing ELRAELE for PB in 15
-> Taken from 14
WARNING: Missing EPB for PB in 15
-> Taken from 14
WARNING: Missing PBNONPOL for PB in 16
-> Taken from 15
WARNING: Missing ELRAELE for PB in 16
-> Taken from 15
WARNING: Missing EPB for PB in 16
-> Taken from 15
WARNING: Missing PBNONPOL for PB in
17 -> Taken from 16
WARNING: Missing ELRAELE for PB in 17
-> Taken from 16
WARNING: Missing EPB for PB in 17
-> Taken from 16
WARNING: Missing PBNONPOL for PB in
18 -> Taken from 17
WARNING: Missing ELRAELE for PB in 18
-> Taken from 17
WARNING: Missing EPB for PB in 18
-> Taken from 17
WARNING: Missing PBNONPOL for PB in
19 -> Taken from 18
WARNING: Missing ELRAELE for PB in 19
-> Taken from 18
WARNING: Missing EPB for PB in 19
-> Taken from 18
WARNING: Missing PBNONPOL for PB in
20 -> Taken from 19
WARNING: Missing ELRAELE for PB in 20
-> Taken from 19
WARNING: Missing EPB for PB in 20
-> Taken from 19
WARNING: Missing PBNONPOL for PB in
21 -> Taken from 20
WARNING: Missing ELRAELE for PB in 21
-> Taken from 20
WARNING: Missing EPB for PB in 21
-> Taken from 20
WARNING: Missing PBNONPOL for PB in
22 -> Taken from 21
WARNING: Missing ELRAELE for PB in 22
-> Taken from 21
WARNING: Missing EPB for PB in 22
-> Taken from 21
WARNING: Missing PBNONPOL for PB in
23 -> Taken from 22
WARNING: Missing ELRAELE for PB in 23
-> Taken from 22
WARNING: Missing EPB for PB in 23
-> Taken from 22
WARNING: Missing PBNONPOL for PB in
24 -> Taken from 23
WARNING: Missing ELRAELE for PB in 24
-> Taken from 23
WARNING: Missing EPB for PB in 24
-> Taken from 23
WARNING: Missing PBNONPOL for PB in
25 -> Taken from 24
WARNING: Missing ELRAELE for PB in 25
-> Taken from 24
WARNING: Missing EPB for PB in 25
-> Taken from 24
WARNING: Missing PBNONPOL for PB in
26 -> Taken from 25
WARNING: Missing ELRAELE for PB in 26
-> Taken from 25
WARNING: Missing EPB for PB in 26
-> Taken from 25
WARNING: Missing PBNONPOL for PB in
27 -> Taken from 26
WARNING: Missing ELRAELE for PB in 27
-> Taken from 26
WARNING: Missing EPB for PB in 27
-> Taken from 26
WARNING: Missing PBNONPOL for PB in 28 -> Taken from 27
WARNING: Missing ELRAELE for PB in 28
-> Taken from 27
WARNING: Missing EPB for PB in 28
-> Taken from 27
WARNING: Missing PBNONPOL for PB in
29 -> Taken from 28
WARNING: Missing ELRAELE for PB in 29
-> Taken from 28
WARNING: Missing EPB for PB in 29
-> Taken from 28
WARNING: Missing PBNONPOL for PB in
30 -> Taken from 29
WARNING: Missing ELRAELE for PB in 30
-> Taken from 29
WARNING: Missing EPB for PB in 30
-> Taken from 29
WARNING: Missing PBNONPOL for PB in
31 -> Taken from 30
WARNING: Missing ELRAELE for PB in 31
-> Taken from 30
WARNING: Missing EPB for PB in 31
-> Taken from 30
WARNING: Missing PBNONPOL for PB in
32 -> Taken from 31
WARNING: Missing ELRAELE for PB in 32
-> Taken from 31
WARNING: Missing EPB for PB in 32
-> Taken from 31
WARNING: Missing PBNONPOL for PB in
33 -> Taken from 32
WARNING: Missing ELRAELE for PB in 33
-> Taken from 32
WARNING: Missing EPB for PB in 33
-> Taken from 32
WARNING: Missing PBNONPOL for PB in
34 -> Taken from 33
WARNING: Missing ELRAELE for PB in 34
-> Taken from 33
WARNING: Missing EPB for PB in 34
-> Taken from 33
WARNING: Missing PBNONPOL for PB in
35 -> Taken from 34
WARNING: Missing ELRAELE for PB in 35 ->
Taken from 34
WARNING: Missing EPB for PB in 35
-> Taken from 34
WARNING: Missing PBNONPOL for PB in
36 -> Taken from 35
WARNING: Missing ELRAELE for PB in 36
-> Taken from 35
WARNING: Missing EPB for PB in 36
-> Taken from 35
WARNING: Missing PBNONPOL for PB in
37 -> Taken from 36
WARNING: Missing ELRAELE for PB in 37
-> Taken from 36
WARNING: Missing EPB for PB in 37
-> Taken from 36
WARNING: Missing PBNONPOL for PB in
38 -> Taken from 37
WARNING: Missing ELRAELE for PB in 38
-> Taken from 37
WARNING: Missing EPB for PB in 38
-> Taken from 37
WARNING: Missing PBNONPOL for PB in
39 -> Taken from 38
WARNING: Missing ELRAELE for PB in 39
-> Taken from 38
WARNING: Missing EPB for PB in 39
-> Taken from 38
WARNING: Missing PBNONPOL for PB in
40 -> Taken from 39
WARNING: Missing ELRAELE for PB in 40
-> Taken from 39
WARNING: Missing EPB for PB in 40
-> Taken from 39
WARNING: Missing PBNONPOL for PB in
41 -> Taken from 40
WARNING: Missing ELRAELE for PB in 41
-> Taken from 40
WARNING: Missing EPB for PB in 41
-> Taken from 40
WARNING: Missing PBNONPOL for PB in
42 -> Taken from 41
WARNING: Missing ELRAELE for PB in 42
-> Taken from 41
WARNING: Missing EPB for PB in 42
-> Taken from 41
WARNING: Missing PBNONPOL for PB in
43 -> Taken from 42
WARNING: Missing ELRAELE for PB in 43
-> Taken from 42
WARNING: Missing EPB for PB in 43
-> Taken from 42
WARNING: Missing PBNONPOL for PB in
44 -> Taken from 43
WARNING: Missing ELRAELE for PB in 44
-> Taken from 43
WARNING: Missing EPB for PB in 44
-> Taken from 43
WARNING: Missing PBNONPOL for PB in
45 -> Taken from 44
WARNING: Missing ELRAELE for PB in 45
-> Taken from 44
WARNING: Missing EPB for PB in 45
-> Taken from 44
WARNING: Missing PBNONPOL for PB in
46 -> Taken from 45
WARNING: Missing ELRAELE for PB in 46
-> Taken from 45
WARNING: Missing EPB for PB in 46
-> Taken from 45
WARNING: Missing PBNONPOL for PB in
47 -> Taken from 46
WARNING: Missing ELRAELE for PB in 47
-> Taken from 46
WARNING: Missing EPB for PB in 47
-> Taken from 46
WARNING: Missing PBNONPOL for PB in
48 -> Taken from 47
WARNING: Missing ELRAELE for PB in 48
-> Taken from 47
WARNING: Missing EPB for PB in 48
-> Taken from 47
WARNING: Missing PBNONPOL for PB in
49 -> Taken from 48
WARNING: Missing ELRAELE for PB in 49
-> Taken from 48
WARNING: Missing EPB for PB in 49
-> Taken from 48
Reading snapshot_rec.all.out
Checking CALC
WARNING: Missing PBNONPOL for PB in 0
-> Taken from -1
WARNING: Missing ELRAELE for PB in 0
-> Taken from -1
WARNING: Missing EPB for PB in 0
-> Taken from -1
WARNING: Missing PBNONPOL for PB in 1
-> Taken from 0
WARNING: Missing ELRAELE for PB in 1
-> Taken from 0
WARNING: Missing EPB for PB in 1
-> Taken from 0
WARNING: Missing PBNONPOL for PB in 2
-> Taken from 1
WARNING: Missing ELRAELE for PB in 2
-> Taken from 1
WARNING: Missing EPB for PB in 2
-> Taken from 1
WARNING: Missing PBNONPOL for PB in 3
-> Taken from 2
WARNING: Missing ELRAELE for PB in 3
-> Taken from 2
WARNING: Missing EPB for PB in 3
-> Taken from 2
WARNING: Missing PBNONPOL for PB in 4
-> Taken from 3
WARNING: Missing ELRAELE for PB in 4
-> Taken from 3
WARNING: Missing EPB for PB in 4
-> Taken from 3
WARNING: Missing PBNONPOL for PB in 5
-> Taken from 4
WARNING: Missing ELRAELE for PB in 5
-> Taken from 4
WARNING: Missing EPB for PB in 5
-> Taken from 4
WARNING: Missing PBNONPOL for PB in 6
-> Taken from 5
WARNING: Missing ELRAELE for PB in 6
-> Taken from 5
WARNING: Missing EPB for PB in 6
-> Taken from 5
WARNING: Missing PBNONPOL for PB in 7
-> Taken from 6
WARNING: Missing ELRAELE for PB in 7
-> Taken from 6
WARNING: Missing EPB for PB in 7
-> Taken from 6
WARNING: Missing PBNONPOL for PB in 8
-> Taken from 7
WARNING: Missing ELRAELE for PB in 8
-> Taken from 7
WARNING: Missing EPB for PB in 8
-> Taken from 7
WARNING: Missing PBNONPOL for PB in 9
-> Taken from 8
WARNING: Missing ELRAELE for PB in 9
-> Taken from 8
WARNING: Missing EPB for PB in 9
-> Taken from 8
WARNING: Missing PBNONPOL for PB in
10 -> Taken from 9
WARNING: Missing ELRAELE for PB in 10
-> Taken from 9
WARNING: Missing EPB for PB in 10
-> Taken from 9
WARNING: Missing PBNONPOL for PB in
11 -> Taken from 10
WARNING: Missing ELRAELE for PB in 11
-> Taken from 10
WARNING: Missing EPB for PB in 11
-> Taken from 10
WARNING: Missing PBNONPOL for PB in
12 -> Taken from 11
WARNING: Missing ELRAELE for PB in 12
-> Taken from 11
WARNING: Missing EPB for PB in 12
-> Taken from 11
WARNING: Missing PBNONPOL for PB in
13 -> Taken from 12
WARNING: Missing ELRAELE for PB in 13
-> Taken from 12
WARNING: Missing EPB for PB in 13
-> Taken from 12
WARNING: Missing PBNONPOL for PB in
14 -> Taken from 13
WARNING: Missing ELRAELE for PB in 14
-> Taken from 13
WARNING: Missing EPB for PB in 14
-> Taken from 13
WARNING: Missing PBNONPOL for PB in
15 -> Taken from 14
WARNING: Missing ELRAELE for PB in 15
-> Taken from 14
WARNING: Missing EPB for PB in 15
-> Taken from 14
WARNING: Missing PBNONPOL for PB in
16 -> Taken from 15
WARNING: Missing ELRAELE for PB in 16
-> Taken from 15
WARNING: Missing EPB for PB in 16
-> Taken from 15
WARNING: Missing PBNONPOL for PB in
17 -> Taken from 16
WARNING: Missing ELRAELE for PB in 17
-> Taken from 16
WARNING: Missing EPB for PB in 17
-> Taken from 16
WARNING: Missing PBNONPOL for PB in
18 -> Taken from 17
WARNING: Missing ELRAELE for PB in 18
-> Taken from 17
WARNING: Missing EPB for PB in 18
-> Taken from 17
WARNING: Missing PBNONPOL for PB in
19 -> Taken from 18
WARNING: Missing ELRAELE for PB in 19
-> Taken from 18
WARNING: Missing EPB for PB in 19
-> Taken from 18
WARNING: Missing PBNONPOL for PB in
20 -> Taken from 19
WARNING: Missing ELRAELE for PB in 20
-> Taken from 19
WARNING: Missing EPB for PB in 20
-> Taken from 19
WARNING: Missing PBNONPOL for PB in
21 -> Taken from 20
WARNING: Missing ELRAELE for PB in 21
-> Taken from 20
WARNING: Missing EPB for PB in 21
-> Taken from 20
WARNING: Missing PBNONPOL for PB in
22 -> Taken from 21
WARNING: Missing ELRAELE for PB in 22
-> Taken from 21
WARNING: Missing EPB for PB in 22
-> Taken from 21
WARNING: Missing PBNONPOL for PB in
23 -> Taken from 22
WARNING: Missing ELRAELE for PB in 23
-> Taken from 22
WARNING: Missing EPB for PB in 23
-> Taken from 22
WARNING: Missing PBNONPOL for PB in
24 -> Taken from 23
WARNING: Missing ELRAELE for PB in 24
-> Taken from 23
WARNING: Missing EPB for PB in 24
-> Taken from 23
WARNING: Missing PBNONPOL for PB in
25 -> Taken from 24
WARNING: Missing ELRAELE for PB in 25
-> Taken from 24
WARNING: Missing EPB for PB in 25
-> Taken from 24
WARNING: Missing PBNONPOL for PB in
26 -> Taken from 25
WARNING: Missing ELRAELE for PB in 26
-> Taken from 25
WARNING: Missing EPB for PB in 26
-> Taken from 25
WARNING: Missing PBNONPOL for PB in
27 -> Taken from 26
WARNING: Missing ELRAELE for PB in 27
-> Taken from 26
WARNING: Missing EPB for PB in 27
-> Taken from 26
WARNING: Missing PBNONPOL for PB in
28 -> Taken from 27
WARNING: Missing ELRAELE for PB in 28
-> Taken from 27
WARNING: Missing EPB for PB in 28
-> Taken from 27
WARNING: Missing PBNONPOL for PB in
29 -> Taken from 28
WARNING: Missing ELRAELE for PB in 29
-> Taken from 28
WARNING: Missing EPB for PB in 29
-> Taken from 28
WARNING: Missing PBNONPOL for PB in
30 -> Taken from 29
WARNING: Missing ELRAELE for PB in 30
-> Taken from 29
WARNING: Missing EPB for PB in 30
-> Taken from 29
WARNING: Missing PBNONPOL for PB in
31 -> Taken from 30
WARNING: Missing ELRAELE for PB in 31
-> Taken from 30
WARNING: Missing EPB for PB in 31
-> Taken from 30
WARNING: Missing PBNONPOL for PB in
32 -> Taken from 31
WARNING: Missing ELRAELE for PB in 32
-> Taken from 31
WARNING: Missing EPB for PB in 32
-> Taken from 31
WARNING: Missing PBNONPOL for PB in
33 -> Taken from 32
WARNING: Missing ELRAELE for PB in 33
-> Taken from 32
WARNING: Missing EPB for PB in 33
-> Taken from 32
WARNING: Missing PBNONPOL for PB in
34 -> Taken from 33
WARNING: Missing ELRAELE for PB in 34
-> Taken from 33
WARNING: Missing EPB for PB in 34
-> Taken from 33
WARNING: Missing PBNONPOL for PB in
35 -> Taken from 34
WARNING: Missing ELRAELE for PB in 35
-> Taken from 34
WARNING: Missing EPB for PB in 35
-> Taken from 34
WARNING: Missing PBNONPOL for PB in
36 -> Taken from 35
WARNING: Missing ELRAELE for PB in 36
-> Taken from 35
WARNING: Missing EPB for PB in 36 ->
Taken from 35
WARNING: Missing PBNONPOL for PB in
37 -> Taken from 36
WARNING: Missing ELRAELE for PB in 37
-> Taken from 36
WARNING: Missing EPB for PB in 37
-> Taken from 36
WARNING: Missing PBNONPOL for PB in
38 -> Taken from 37
WARNING: Missing ELRAELE for PB in 38
-> Taken from 37
WARNING: Missing EPB for PB in 38
-> Taken from 37
WARNING: Missing PBNONPOL for PB in
39 -> Taken from 38
WARNING: Missing ELRAELE for PB in 39
-> Taken from 38
WARNING: Missing EPB for PB in 39
-> Taken from 38
WARNING: Missing PBNONPOL for PB in
40 -> Taken from 39
WARNING: Missing ELRAELE for PB in 40
-> Taken from 39
WARNING: Missing EPB for PB in 40
-> Taken from 39
WARNING: Missing PBNONPOL for PB in
41 -> Taken from 40
WARNING: Missing ELRAELE for PB in 41
-> Taken from 40
WARNING: Missing EPB for PB in 41
-> Taken from 40
WARNING: Missing PBNONPOL for PB in
42 -> Taken from 41
WARNING: Missing ELRAELE for PB in 42
-> Taken from 41
WARNING: Missing EPB for PB in 42
-> Taken from 41
WARNING: Missing PBNONPOL for PB in
43 -> Taken from 42
WARNING: Missing ELRAELE for PB in 43
-> Taken from 42
WARNING: Missing EPB for PB in 43
-> Taken from 42
WARNING: Missing PBNONPOL for PB in
44 -> Taken from 43
WARNING: Missing ELRAELE for PB in 44
-> Taken from 43
WARNING: Missing EPB for PB in 44
-> Taken from 43
WARNING: Missing PBNONPOL for PB in
45 -> Taken from 44
WARNING: Missing ELRAELE for PB in 45
-> Taken from 44
WARNING: Missing EPB for PB in 45
-> Taken from 44
WARNING: Missing PBNONPOL for PB in
46 -> Taken from 45
WARNING: Missing ELRAELE for PB in 46
-> Taken from 45
WARNING: Missing EPB for PB in 46
-> Taken from 45
WARNING: Missing PBNONPOL for PB in
47 -> Taken from 46
WARNING: Missing ELRAELE for PB in 47
-> Taken from 46
WARNING: Missing EPB for PB in 47
-> Taken from 46
WARNING: Missing PBNONPOL for PB in
48 -> Taken from 47
WARNING: Missing ELRAELE for PB in 48
-> Taken from 47
WARNING: Missing EPB for PB in 48
-> Taken from 47
WARNING: Missing PBNONPOL for PB in
49 -> Taken from 48
WARNING: Missing ELRAELE for PB in 49
-> Taken from 48
WARNING: Missing EPB for PB in 49
-> Taken from 48
Reading snapshot_lig.all.out
Checking CALC
WARNING: Missing PBNONPOL for PB in 0
-> Taken from -1
WARNING: Missing ELRAELE for PB in 0
-> Taken from -1
WARNING: Missing EPB for PB in 0
-> Taken from -1
WARNING: Missing PBNONPOL for PB in 1
-> Taken from 0
WARNING: Missing ELRAELE for PB in 1 ->
Taken from 0
WARNING: Missing EPB for PB in 1
-> Taken from 0
WARNING: Missing PBNONPOL for PB in 2
-> Taken from 1
WARNING: Missing ELRAELE for PB in 2
-> Taken from 1
WARNING: Missing EPB for PB in 2
-> Taken from 1
WARNING: Missing PBNONPOL for PB in 3
-> Taken from 2
WARNING: Missing ELRAELE for PB in 3
-> Taken from 2
WARNING: Missing EPB for PB in 3
-> Taken from 2
WARNING: Missing PBNONPOL for PB in 4
-> Taken from 3
WARNING: Missing ELRAELE for PB in 4
-> Taken from 3
WARNING: Missing EPB for PB in 4
-> Taken from 3
WARNING: Missing PBNONPOL for PB in 5
-> Taken from 4
WARNING: Missing ELRAELE for PB in 5
-> Taken from 4
WARNING: Missing EPB for PB in 5
-> Taken from 4
WARNING: Missing PBNONPOL for PB in 6
-> Taken from 5
WARNING: Missing ELRAELE for PB in 6
-> Taken from 5
WARNING: Missing EPB for PB in 6
-> Taken from 5
WARNING: Missing PBNONPOL for PB in 7
-> Taken from 6
WARNING: Missing ELRAELE for PB in 7
-> Taken from 6
WARNING: Missing EPB for PB in 7
-> Taken from 6
WARNING: Missing PBNONPOL for PB in 8
-> Taken from 7
WARNING: Missing ELRAELE for PB in 8
-> Taken from 7
WARNING: Missing EPB for PB in 8
-> Taken from 7
WARNING: Missing PBNONPOL for PB in 9
-> Taken from 8
WARNING: Missing ELRAELE for PB in 9
-> Taken from 8
WARNING: Missing EPB for PB in 9
-> Taken from 8
WARNING: Missing PBNONPOL for PB in
10 -> Taken from 9
WARNING: Missing ELRAELE for PB in 10
-> Taken from 9
WARNING: Missing EPB for PB in 10
-> Taken from 9
WARNING: Missing PBNONPOL for PB in
11 -> Taken from 10
WARNING: Missing ELRAELE for PB in 11
-> Taken from 10
WARNING: Missing EPB for PB in 11
-> Taken from 10
WARNING: Missing PBNONPOL for PB in
12 -> Taken from 11
WARNING: Missing ELRAELE for PB in 12
-> Taken from 11
WARNING: Missing EPB for PB in 12
-> Taken from 11
WARNING: Missing PBNONPOL for PB in
13 -> Taken from 12
WARNING: Missing ELRAELE for PB in 13
-> Taken from 12
WARNING: Missing EPB for PB in 13
-> Taken from 12
WARNING: Missing PBNONPOL for PB in
14 -> Taken from 13
WARNING: Missing ELRAELE for PB in 14
-> Taken from 13
WARNING: Missing EPB for PB in 14
-> Taken from 13
WARNING: Missing PBNONPOL for PB in
15 -> Taken from 14
WARNING: Missing ELRAELE for PB in 15
-> Taken from 14
WARNING: Missing EPB for PB in 15
-> Taken from 14
WARNING: Missing PBNONPOL for PB in
16 -> Taken from 15
WARNING: Missing ELRAELE for PB in 16
-> Taken from 15
WARNING: Missing EPB for PB in 16
-> Taken from 15
WARNING: Missing PBNONPOL for PB in
17 -> Taken from 16
WARNING: Missing ELRAELE for PB in 17
-> Taken from 16
WARNING: Missing EPB for PB in 17
-> Taken from 16
WARNING: Missing PBNONPOL for PB in
18 -> Taken from 17
WARNING: Missing ELRAELE for PB in 18
-> Taken from 17
WARNING: Missing EPB for PB in 18
-> Taken from 17
WARNING: Missing PBNONPOL for PB in
19 -> Taken from 18
WARNING: Missing ELRAELE for PB in 19
-> Taken from 18
WARNING: Missing EPB for PB in 19
-> Taken from 18
WARNING: Missing PBNONPOL for PB in
20 -> Taken from 19
WARNING: Missing ELRAELE for PB in 20
-> Taken from 19
WARNING: Missing EPB for PB in 20
-> Taken from 19
WARNING: Missing PBNONPOL for PB in
21 -> Taken from 20
WARNING: Missing ELRAELE for PB in 21
-> Taken from 20
WARNING: Missing EPB for PB in 21
-> Taken from 20
WARNING: Missing PBNONPOL for PB in
22 -> Taken from 21
WARNING: Missing ELRAELE for PB in 22
-> Taken from 21
WARNING: Missing EPB for PB in 22
-> Taken from 21
WARNING: Missing PBNONPOL for PB in
23 -> Taken from 22
WARNING: Missing ELRAELE for PB in 23
-> Taken from 22
WARNING: Missing EPB for PB in 23
-> Taken from 22
WARNING: Missing PBNONPOL for PB in
24 -> Taken from 23
WARNING: Missing ELRAELE for PB in 24
-> Taken from 23
WARNING: Missing EPB for PB in 24
-> Taken from 23
WARNING: Missing PBNONPOL for PB in
25 -> Taken from 24
WARNING: Missing ELRAELE for PB in 25
-> Taken from 24
WARNING: Missing EPB for PB in 25
-> Taken from 24
WARNING: Missing PBNONPOL for PB in
26 -> Taken from 25
WARNING: Missing ELRAELE for PB in 26
-> Taken from 25
WARNING: Missing EPB for PB in 26
-> Taken from 25
WARNING: Missing PBNONPOL for PB in
27 -> Taken from 26
WARNING: Missing ELRAELE for PB in 27
-> Taken from 26
WARNING: Missing EPB for PB in 27
-> Taken from 26
WARNING: Missing PBNONPOL for PB in
28 -> Taken from 27
WARNING: Missing ELRAELE for PB in 28
-> Taken from 27
WARNING: Missing EPB for PB in 28
-> Taken from 27
WARNING: Missing PBNONPOL for PB in
29 -> Taken from 28
WARNING: Missing ELRAELE for PB in 29
-> Taken from 28
WARNING: Missing EPB for PB in 29
-> Taken from 28
WARNING: Missing PBNONPOL for PB in
30 -> Taken from 29
WARNING: Missing ELRAELE for PB in 30
-> Taken from 29
WARNING: Missing EPB for PB in 30
-> Taken from 29
WARNING: Missing PBNONPOL for PB in
31 -> Taken from 30
WARNING: Missing ELRAELE for PB in 31
-> Taken from 30
WARNING: Missing EPB for PB in 31
-> Taken from 30
WARNING: Missing PBNONPOL for PB in
32 -> Taken from 31
WARNING: Missing ELRAELE for PB in 32
-> Taken from 31
WARNING: Missing EPB for PB in 32
-> Taken from 31
WARNING: Missing PBNONPOL for PB in
33 -> Taken from 32
WARNING: Missing ELRAELE for PB in 33
-> Taken from 32
WARNING: Missing EPB for PB in 33
-> Taken from 32
WARNING: Missing PBNONPOL for PB in
34 -> Taken from 33
WARNING: Missing ELRAELE for PB in 34
-> Taken from 33
WARNING: Missing EPB for PB in 34
-> Taken from 33
WARNING: Missing PBNONPOL for PB in
35 -> Taken from 34
WARNING: Missing ELRAELE for PB in 35
-> Taken from 34
WARNING: Missing EPB for PB in 35
-> Taken from 34
WARNING: Missing PBNONPOL for PB in
36 -> Taken from 35
WARNING: Missing ELRAELE for PB in 36
-> Taken from 35
WARNING: Missing EPB for PB in 36
-> Taken from 35
WARNING: Missing PBNONPOL for PB in
37 -> Taken from 36
WARNING: Missing ELRAELE for PB in 37
-> Taken from 36
WARNING: Missing EPB for PB in 37
-> Taken from 36
WARNING: Missing PBNONPOL for PB in
38 -> Taken from 37
WARNING: Missing ELRAELE for PB in 38
-> Taken from 37
WARNING: Missing EPB for PB in 38
-> Taken from 37
WARNING: Missing PBNONPOL for PB in
39 -> Taken from 38
WARNING: Missing ELRAELE for PB in 39
-> Taken from 38
WARNING: Missing EPB for PB in 39
-> Taken from 38
WARNING: Missing PBNONPOL for PB in
40 -> Taken from 39
WARNING: Missing ELRAELE for PB in 40
-> Taken from 39
WARNING: Missing EPB for PB in 40
-> Taken from 39
WARNING: Missing PBNONPOL for PB in
41 -> Taken from 40
WARNING: Missing ELRAELE for PB in 41
-> Taken from 40
WARNING: Missing EPB for PB in 41
-> Taken from 40
WARNING: Missing PBNONPOL for PB in
42 -> Taken from 41
WARNING: Missing ELRAELE for PB in 42
-> Taken from 41
WARNING: Missing EPB for PB in 42
-> Taken from 41
WARNING: Missing PBNONPOL for PB in
43 -> Taken from 42
WARNING: Missing ELRAELE for PB in 43
-> Taken from 42
WARNING: Missing EPB for PB in 43
-> Taken from 42
WARNING: Missing PBNONPOL for PB in
44 -> Taken from 43
WARNING: Missing ELRAELE for PB in 44
-> Taken from 43
WARNING: Missing EPB for PB in 44
-> Taken from 43
WARNING: Missing PBNONPOL for PB in
45 -> Taken from 44
WARNING: Missing ELRAELE for PB in 45
-> Taken from 44
WARNING: Missing EPB for PB in 45
-> Taken from 44
WARNING: Missing PBNONPOL for PB in
46 -> Taken from 45
WARNING: Missing ELRAELE for PB in 46
-> Taken from 45
WARNING: Missing EPB for PB in 46
-> Taken from 45
WARNING: Missing PBNONPOL for PB in
47 -> Taken from 46
WARNING: Missing ELRAELE for PB in 47
-> Taken from 46
WARNING: Missing EPB for PB in 47
-> Taken from 46
WARNING: Missing PBNONPOL for PB in
48 -> Taken from 47
WARNING: Missing ELRAELE for PB in 48
-> Taken from 47
WARNING: Missing EPB for PB in 48
-> Taken from 47
WARNING: Missing PBNONPOL for PB in
49 -> Taken from 48
WARNING: Missing ELRAELE for PB in 49
-> Taken from 48
WARNING: Missing EPB for PB in 49
-> Taken from 48
=>> Treat special parameters
=>> Calc missing parameters
Processing MM GAS
Doing 1 MM ELE
No values for MM_ELE existing ->
Skipping
Processing MM INT
Doing 1 MM BOND
Doing 1 MM ANGLE
Doing 1 MM DIHED
Doing 1 MM BOND
Doing 1 MM ANGLE
Doing 1 MM DIHED
Doing 1 MM BOND
Doing 1 MM ANGLE
Doing 1 MM DIHED
Processing MM ELE
Doing 1 MM ELENB
Doing 1 MM ELE14
Doing 1 MM ELENB
Doing 1 MM ELE14
Doing 1 MM ELENB
Doing 1 MM ELE14
Processing MM VDW
Doing 1 MM VDWNB
Doing 1 MM VDW14
Doing 1 MM VDWNB
Doing 1 MM VDW14
Doing 1 MM VDWNB
Doing 1 MM VDW14
Processing GB GBTOT
Doing 1 GB GBSOL
No values for GB_GBSOL existing ->
Skipping
Processing GB GBELE
Doing 1 GB GB
Doing 1 MM ELE
Doing 1 GB GB
Doing 1 MM ELE
Doing 1 GB GB
Doing 1 MM ELE
Processing GB GBSOL
Doing 1 GB GB
Doing 1 GB GBSUR
Doing 1 GB GB
Doing 1 GB GBSUR
Doing 1 GB GB
Doing 1 GB GBSUR
Processing PB PBSOL
Doing 1 PB PBCAL
Doing 1 PB PBSUR
Doing 1 PB PBDIS
Doing 1 PB PBCAL
Doing 1 PB PBSUR
Doing 1 PB PBDIS
Doing 1 PB PBCAL
Doing 1 PB PBSUR
Doing 1 PB PBDIS
Processing PB PBELE
Doing 1 PB PBCAL
Doing 1 MM ELE
Doing 1 PB PBCAL
Doing 1 MM ELE
Doing 1 PB PBCAL
Doing 1 MM ELE
Processing PB PBTOT
Doing 1 PB PBSOL
Doing 1 MM GAS
No values for MM_GAS existing ->
Skipping
Processing MM GAS
Doing 1 MM ELE
Doing 1 MM VDW
Doing 1 MM INT
Doing 1 MM ELE
Doing 1 MM VDW
Doing 1 MM INT
Doing 1 MM ELE
Doing 1 MM VDW
Doing 1 MM INT
Processing GB GBTOT
Doing 1 GB GBSOL
Doing 1 MM GAS
Doing 1 GB GBSOL
Doing 1 MM GAS
Doing 1 GB GBSOL
Doing 1 MM GAS
Processing PB PBTOT
Doing 1 PB PBSOL
Doing 1 MM GAS
Doing 1 PB PBSOL
Doing 1 MM GAS
Doing 1 PB PBSOL
Doing 1 MM GAS
=>> Calc delta from raw data
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