[gmx-developers] energy distribution

[Anton Feenstra]

Robert Vacha wrote:
> Sorry, I'm not sure I understand what criterion you mean. I thought,
> that I would do it as interaction energy is calculated and written in
> energy file now (If energy groups are set, gromacs write in energy file
> LJ and coulomb between the selected groups, and I would like to add the
> histogram of the sum of LJ and coulomb). So the criterion would be just
> presence of molecules in selected group, so for all of them the standard
> Lennard-Jones interaction limited with cut-off plus coulomb interaction
> with Ewald would be calculated. Of course, there could be molecules
> which would have interaction energy equal 0, but that shoudn't be a
> problem, right? Do you see any problem with calculating what I described
> above?

OK, now I see. Yes, that could be done. I mis-read your first e-mail and 
thought you mentioned 'interacting molecules'. That would require some 
definition of interaction, but a histogram of interaction energies would 
not require that.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | IBIVU/Bioinformatics - Free University  Amsterdam     |
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