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 actually provide all state A variable and all state B variables. Gromacs would calculate the new B state parameters for bond lengths, angles, etc, correct? Are there any other major differences to account for?
-- Best regards, Fabian F. Casteblanco Rutgers University -- E: [email protected] -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
