Re: [AMBER] about Ewald error estimate

From: case <case.biomaps.rutgers.edu>
Date: Sun, 12 Feb 2012 07:41:12 -0500

On Sun, Feb 12, 2012, leila karami wrote:
>
> But, my main question is after 3 days,output file was not changed and it
> remained in NSTEP = 0.why?

We would need lots more information, I think. You will probably need to
re-post information. Be sure to use a short simulation, say nstlim=10 and
ntpr=1. Look at the test cases that are similar to yours, and try to slowly
change their input files to yours.

...good luck...dac


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Received on Sun Feb 12 2012 - 05:00:09 PST
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