[gmx-users] Does Gromacs record all pairwise energies and forces?
Mark.Abraham at anu.edu.au
Fri Aug 3 04:47:30 CEST 2007
> Dear community,
> I'm trying to access the individual pairwise energies and forces in an
> MD simulation, but from looking at the source code, it looks like the
> individual pairwise energies and forces exist only in the inner-loops.
> I've been asking GROMACS to print the forces out to a file by modifying
> the inner-loops, but this is a serious hamper on performance. Does
> GROMACS store this information anywhere? Thanks in advance,
No. You might get better performance by storing your pairwise matrix and
dumping it at the end, but this could require a lot of memory. At the
very least, don't do I/O in the innermost loops.
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