Dear All,
I am trying to set up explicit-solvent pH-REMD.
In the production run, I wish to run at varying pH. I am running using the below mentioned *.mdin as input and the job is terminated immediately.
Explicit solvent pH-REMD
&cntrl
icnstph=2, dt=0.002, ioutfm=1,
ntxo=2,
nstlim=100, ig=-1, ntb=2,
numexchg=5000,
ntwr=10000, ntwx=1000,
irest=1,
cut=8, ntcnstph=100,
ntpr=1000,
ntx=5, solvph=1, saltcon=0.3,
ntt=3,
ntc=2, ntf=2,
imin=0, tempi=300, temp0=300,
iwrap=1,
ntrelax=100,
/
I need some suggestions on this. Kindly, let me know which of the parameter needs to be amended.
Thanking you.
Regards
Sowmya
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Received on Sun Jan 29 2017 - 13:30:03 PST
