[gmx-users] protein ligand energy of interaction

[Anton Feenstra]

Osmany Guirola Cruz wrote:

> I have a protein , ligan and sol in my simulation i define three energy
> groups protein , ligan and sol how can i obtain the energy of
> interaction of the protein ligan complex

Use g_energy and find the appropriate energy groups and add & subtract them
as you need. Alternatively, you can use g_lie which automates finding these
energy groups, but beware that the default version in the last proper release
has a bug. I posted a fix some time ago (look in the archives).


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
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