[gmx-developers] Single Point Energy Calculation

Ilya Chorny ichorny at gmail.com
Wed Jul 15 05:37:06 CEST 2009

I am going to be testing alternative loop conformations and want to know the
energy of each conformation.

On Tue, Jul 14, 2009 at 8:13 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:

> Ilya Chorny wrote:
>> Can one call mdrun within analysis code without doing a system call?
> Well, yes, but you'll have a hell of a time setting up and cleaning up if
> you want to do more than one, since mdrun does not do much cleaning up after
> itself. Invoking a child mdrun process and extracting the result from its
> .edr/.log file is by far the easier approach.
> There may be other approaches (e.g. ffscan) that could be suitable if we
> knew why you needed a single-point from an analysis code.
> Mark
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Ilya Chorny Ph.D.
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