[gmx-developers] energy distribution

Robert Vacha robert.vacha at marge.uochb.cas.cz
Tue Apr 8 17:33:55 CEST 2008

Dear Developers,

I am interested in the calculation of the distribution of interaction
energies between two groups (solute and solvent), not at the time but as
number of molecules that interacts with certain strength. 
As far as I know this is not implemented in Gromacs, so I would like to
do that. I guess that it should not be so though because the
interactions are calculated anyway. Is it right? And do you think would
it be better to do it as modification of main run(where we can write
this to energy file?) or would it be better to write a separate script
that would run on trajectory file?

Many thanks for your time,

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