[gmx-users] decoupling charge while maintaining intramolecular potentials

chris.neale at utoronto.ca chris.neale at utoronto.ca
Wed Jan 28 17:26:49 CET 2009

Thanks Berk and Michael for all of your assistance,


-- original message --

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.

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