Looking through the documentation, it seems like the charge of an atom may be defined in one of two ways: in the [atomtypes] directive, or in the [atoms] directive. In the past, I've always made them identical, but I have seen examples where they differ.
Why are there two ways to define an atom's charge, and which definition takes precedence? Also, during a free energy calculation where an atom mutates typeA -> typeB, are the charge values as defined in the [atomtypes] section or [atoms] section used? Thanks -- Matt _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
