Lee-Ping wrote:
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.
Mark
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