[gmx-users] Re: decoupling charge while maintaining intramolecular potentials

[Michael Shirts]

> I guess that what you want to do is exactly what the decouple mdp options do.
> You probably don't need modify any topology files.
> If couple-intramol=no (default) than all intra-molecular interactions are not turned
> off and are plain LJ/Coulomb without cut-off.

Ah, this was implemented, then. Good to know!

Best,
Michael

~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
(434)-243-1821