[gmx-users] intramolecular LJ and Coulomb interactions

Justin A. Lemkul jalemkul at vt.edu
Sat Dec 5 21:40:54 CET 2009

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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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