Re: [gmx-users] Question about Justin's Free Energy Tutorial

I don't think this is a question about new free energy code -- I think this is asking about the fact if you can do a free energy calculation by specifying the A and B variables in the topology, instead of using the MDP coupl-moltype arguments. This is actually the way free energy calculations were

Re: [gmx-users] Question about Justin's Free Energy Tutorial

Fabian Casteblanco wrote: Hello Justin, I have a question about your tutorial. If I want to mutate one small group of a molecule, I would have to not provide 'couple_lambda0' and 'couple_lambda1', correct? I would essentially have to follow sec 5.7.4 in the Gromacs manual and I have to actua