[AMBER] pH-REMD explicit solvent

From: Sowmya Indrakumar <soemya.kemi.dtu.dk>
Date: Sun, 29 Jan 2017 20:59:57 +0000

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
 icnstph=2, dt=0.002, ioutfm=1,
 nstlim=100, ig=-1, ntb=2,
 ntwr=10000, ntwx=1000,
 cut=8, ntcnstph=100,
 ntx=5, solvph=1, saltcon=0.3,
 ntc=2, ntf=2,
 imin=0, tempi=300, temp0=300,

I need some suggestions on this. Kindly, let me know which of the parameter needs to be amended.

Thanking you.
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Received on Sun Jan 29 2017 - 13:30:03 PST
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