[gmx-users] decoupling charge while maintaining intramolecular potentials

Thanks Berk and Michael for all of your assistance, Chris. -- 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 turn

[gmx-users] decoupling charge while maintaining intramolecular potentials

Hello, I am a new user of the free energy code. I am somewhat confused regarding the method that should be applied to decouple the long range interactions of the solvent from the solute while still maintaining intramolecular long-range interactions for the solute. I was able to find some