[gmx-developers] energy distribution

[Anton Feenstra]

Robert Vacha wrote:
> Yes indeed, I'd like to calculate histogram in energy of molecular
> interactions. It's possible do it now by defining the solute molecule
> and then separately all solvent molecules as energy groups, writing
> interaction energies for all of them them and then making histograms,
> but this is very slow and unpractical. That's why I'd like to implement
> it either to the main run - (one would set in mdp input that he wants
> histogram in interaction energies of some groups plus the size of
> histogram grid) or in the separate script (this made sense only if it's
> possible easily call some gromacs functions that would calculate the
> interaction energies).

So then what criterion would you use to decide when there is an 
interaction and when not? This would be critical, and would influence 
how interesting this feature might be to other users.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | IBIVU/Bioinformatics - Free University  Amsterdam     |
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|             | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/         |
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|             | (Offspring)                                           |
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