[gmx-developers] Single Point Energy Calculation

Mark Abraham Mark.Abraham at anu.edu.au
Wed Jul 15 05:13:45 CEST 2009

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.


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