Re: [AMBER] pH-REMD explicit solvent

From: Jason Swails <>
Date: Sun, 29 Jan 2017 16:31:03 -0500

On Sun, Jan 29, 2017 at 3:59 PM, Sowmya Indrakumar <>

> 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,

​saltcon should always be set to 0.1, since that's the value that was used
for calculating the reference energies.

> 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.

​Nothing sticks out as obviously wrong with this input file that would
cause it to crash (although I made a comment about saltcon above). Look
for an error message either printed to stderr (the screen if you are
running interactively, or a file if running with some kind of scheduling
manager like PBS) or the mdout file.

You didn't give nearly enough information to let us determine what may have

Good luck,

Jason M. Swails
AMBER mailing list
Received on Sun Jan 29 2017 - 14:00:02 PST
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