Hello, Does anybody know how to do the same decoupling technique from Justin's tutorial but only for a small piece of a molecule rather than the entire molecule? Is it simply writing on the topology B state as zero charge and then mutating to a dummy atom?
Thanks. -- Best regards, Fabian F. Casteblanco Rutgers University -- -- 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
