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AMBER Archive (2004)Subject: AMBER: GO lie Amber simulation
From: Alena Shmygelska (oshmygel_at_cs.ubc.ca)
Hello Amber users,
I am trying to use Amber 7 with GO like model (not using Amber force
I also have another question unrelated to the simulation mentioned
Thank you, any help is greatly appreciated,
Alena
PhD Student
-------------------------------------------------------
| Sat Nov 27 13:16:52 2004
[-O]verwriting output
File Assignments:
Here is the input file:
#
&cntrl
&end
#
| Reading &cntrl namelist w/ machine lib
1. RESOURCE USE:
NATOM = 37 NTYPES = 37 NBONH = 0 MBONA = 36
| Memory Use Allocated Used
| Max Nonbonded Pairs:40000000 packed 2 to a machine word
2. CONTROL DATA FOR THE RUN
TITLE
TIMLIM= 999999. IREST =***** IBELLY= 0
NTX =***** NTXO =*****
NTB =***** IFTRES=***** BOXX = 0.000
NRUN =***** NTT =***** TEMP0 = 400.000
NTP =***** PRES0 = 1.000 COMP = 44.600
NTCM =***** NSCM =********
NSTLIM=***** INIT = 4 NTU =*****
NTC =***** TOL = 0.00050 JFASTW =*****
NTF =***** NTID =***** NTNB =*****
CUT = 1000.000 SCNB =10000.000
NTPR = 400 NTWR = 50 NTWX = 400
NTR =***** NTRX =*****
IVCAP = 0 MATCAP= 0 FCAP = 1.500
OTHER DATA:
IFCAP =***** NATCAP=***** CUTCAP= 0.000
NATOM = 37 NRES = 37
MAXCYC=***** NCYC =***** NTMIN =***** DX0 =
Water definition for fast triangulated model:
GFTIM = 2.00000 RLMAVF= 0.00000 ISGDEP= 3
IREST (***) must be 0 or 1.
NTX (***) must be in 1..7
NTXO (***) must be 1 or 0.
NTB (***) must be 0, 1 or 2.
IFTRES (***) must be 0 or 1.
NTT (***) must be <=5.
NTP (***) must be 0, 1 or 2.
NPSCAL (***) must be 1 or 0.
NTCM (***) must be 0 or 1.
%SANDER-W-KCAL, Amber uses only Kcal/mol units
NTU (***) reset to 1.
NTC (***) must be 1,2,3 or 4.
JFASTW (***) must be 0->4.
NTF (***) must be in 1..8.
NTID (***) must be 0 or 86.
NTNB (***) must be 1 or 0.
IDIEL (***) must be 0 or 1.
IMGSLT (***) must be 0 or 1.
ITRSLU (***) must be 1 or 2.
NTR (***) must be 0 or 1.
NTRX (***) must be 1 or 0.
NTP > 0 but not constant pressure P.B.C. (NTB = 2) must be used
CUT must be < half smallest box dimension
*** input error(s)
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