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

> 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, t

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

Jan 2009 00:07:43 -0500 > From: chris.ne...@utoronto.ca > To: gmx-users@gromacs.org > Subject: [gmx-users] Re: decoupling charge while maintaining intramolecular > potentials > > Thank you Michael for the detailed reply, I have posted clarifications > and additional ques

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

Thank you Michael for the detailed reply, I have posted clarifications and additional questions or remarks inline below. Hi, Chris- I unfortunately can't be too much help, because my free energy calculations are done through a modified version of Gromacs 3.1.4, and I am currently working with

[gmx-users] Re: decoupling charge while maintaining intramolecular potentials (chris.ne...@utoronto.ca)

Hi, Chris- I unfortunately can't be too much help, because my free energy calculations are done through a modified version of Gromacs 3.1.4, and I am currently working with Berk and Erik to get the important modifications into the 4.0 branch. > I am a new user of the free energy code. I am somewh