[gmx-developers] Single Point Energy Calculation

[Ilya Chorny]

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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