[gmx-developers] Single Point Energy Calculation

[Mark Abraham]

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