AMBER Archive (2004)

Subject: Re: AMBER: how to calculate E-pot from restart file?

From: David A. Case (case_at_scripps.edu)
Date: Thu Jul 08 2004 - 23:07:49 CDT

On Fri, Jul 09, 2004, J. Zhang, Dr wrote:

> now my question is, if I only have the md.rst
> file, how to calcuate the corresponding E-pot.
>
> my method is to do a 1-step MD again with this
> restart file, but the obtained E-pot from md.out
> is E-pot=-207, which is not equal to the value
> of previous run. This is due to rounding error?
> how to get the exact E-pot from only the restart
> file?

Do a one-step minimization. Restarting an md run with nstlim=1 gives
you one _additional_ md-step from what you already have.

...good luck...dac

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