[gmx-users] intramolecular LJ and Coulomb interactions

[Justin A. Lemkul]

Vitaly V. Chaban wrote:
> Hi,
> 
> Is there a way to output only intramolecular interaction (LJ and
> Coulomb but not bond, angle, etc) energies (with a respect of
> exclusions, of course). It seems LJ-(SR) and Coulomb-(SR) terms in
> g_energy include all interaction, both inter- and intramolecular ones.

Use energygrps in the .mdp file.

-Justin

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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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