Hi! I'm having trouble when running a ligand-protein MD simulation. For one specific ligand, when I run the first equilibration (eqv) the .rst7 coordinate file is nonsense. The same .mdin equilibration file works for all the other ligands in the same system, and the coordinates in the .rst7 files are correctly written, so it seems to be something wrong with the ligand.
The .mdin used is:
&cntrl
IMIN=0,NMROPT=0,
NTX=1,IREST=0,
NTWR=100000,NTPR=20000,NTWX=20000,NTWV=0,NTWE=0,IWRAP=0,IOUTFM=1,NTXO=1,
NTR=1,RESTRAINT_WT=50.0,RESTRAINTMASK=':1-633',
MAXCYC=0,NTMIN=1,
NSTLIM=100000,DT=0.0001,NRESPA=1,
NTT=3,TEMPI=0.0,TEMP0=10.0,VLIMIT=-1.0,GAMMA_LN=5.0,IG=-1,
NTP=0,PRES0=1.0,TAUP=1.0,
NTC=1,
NTF=1,NTB=1,CUT=8.0,IFQNT=0,IGB=0,
/
And the .rst7 written is something like:
default_name
143939 0.1000000E+02
************************************************************************
************************************************************************
************************************************************************
************************************************************************
************************************************************************
************************************7943.2606719************************
************************************************************************
************************************8664.4607917************************
The .out file doesn't show any error so it seems the equilibration is being performed but the .rst7 output file is not.
Thanks in advance
Facu
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Received on Tue Jun 22 2021 - 13:00:02 PDT
