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
_______________________________________________
gmx-users mailing list    gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php

Reply via email to