[gmx-users] Pairwise forces

Reiner Ribarics reiner.ribarics at meduniwien.ac.at
Fri Nov 19 12:15:55 CET 2010

Dear all,

I know similar topics have already been discussed, but there is a 
question regarding pairwise forces that could not be resolved by reading 
the mailing list.

Our group has already done some rather long simulations and according to 
the script files forces are written every 10000 steps and can be 
accessed via trjconv with -cf option that assigns each atom a 
temperature factor. I was wondering if that is the way gromacs stores 
the forces in the trajectory file. Or are the temperature factors 
calculated from other (maybe pairwise) forces?

I also had a look at FDA gromacs that is able to write out pairwise 
forces, but unfortunately it falls back on the rather slow gromacs 
routines and we want to avoid rerunning our simulations if possible.


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