[gmx-developers] energy distribution

[Anton Feenstra]

Robert Vacha wrote:
> 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?

You'd need a criterion to decide which molecules interact, which is not 
as trivial as it sounds. Aside from that, in my mind 'interaction 
strength' is equivalent to interaction energy. If that is what you mean,
it sounds like a histogram in energy of molecular interactions?


-- 
Groetjes,

Anton
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|  _   _  ___,| K. Anton Feenstra                                     |
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