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AMBER Archive (2000)Subject: reading in residues
From: Eoin Galligan (paxeg_at_unix.ccc.nottingham.ac.uk)
Dear all
I am trying to perform a "belly dynamics" MD run.Below is my output
All the Best, Eoin Galligan
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| Run at 10:50:14 on 13 day of
File Assignments:
n ps restrained md on dhfr mtx system
| Reading &cntrl namelist w/ portable lib
1. RESOURCE USE:
NATOM = 3265 NTYPES = 16 NBONH = 1935 MBONA = 1367
| Memory type Allocated
| Max Nonbonded Pairs: 3346506 packed 2 to a machine word
2. CONTROL DATA FOR THE RUN
TIMLIM= 999999. IREST = 1 IBELLY= 1
NTX = 7 NTXO = 1
NTB = 0 IFTRES= 1 BOXX = 0.000
NRUN = 10 NTT = 5 TEMP0 = 300.000
NTP = 0 PRES0 = 1.000 COMP = 44.600
NTCM = 0 NSCM = 9999999
NSTLIM= 500 INIT = 4 NTU = 1
NTC = 3 TOL = 0.00050 JFASTW = 0
NTF = 3 NTID = 0 NTNB = 1
CUT = 15.000 SCNB = 2.000
NTPR = 50 NTWR = 50 NTWX = 500
NTR = 0 NTRX = 1
IVCAP = 0 MATCAP= 0 FCAP = 1.500
OTHER DATA:
IFCAP = 1 NATCAP= 2611 CUTCAP= 20.000
NATOM = 3265 NRES = 381
Water definition for fast triangulated model:
LOADING THE BELLY ATOMS AS GROUPS
tel: 0115 9515151 ext 66272
Laboratory of Biophysics and Surface Analysis,
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