Re: [AMBER] Query- Heating after Equilibration

From: case <>
Date: Sun, 20 Jun 2010 11:32:40 -0400

On Sun, Jun 20, 2010, Jagdeesh C wrote:
> I am trying to perform a few ps heating. I have the prmtop,, and
> restart file which seem to look fine. However the heating simulation doesn't
> work and the final files are not generated (no output). I have been trying
> to rectify it but I seem to be going wrong somewhere. Can someone please
> help me and let me where I might be going wrong?
> Many thanks,
> Jagdeesh
> ./sander.MPI -O -i -o heat_143d.out -p 143d_sol.prmtop -c
> min_143d.rst -r heat_143d.rst -x heat_143d.mdcrd -ref min_143d.rst

You need to use mpirun with sander.MPI: you can't just call it directly.
I'm not sure if this is the reason you are getting "no output", but it's
certainly worth checking.

General advice: if you are having problems, run the serial version of the
program, use just a few steps (say 50, not 50,000), set ntpr=1, and very
carefully study your output files. Later on you can increase the number of
steps, etc.

...good luck...dac

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Received on Sun Jun 20 2010 - 09:00:03 PDT
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