이 선주 wrote: > Dear Gromacs people > > Recently I am trying to parameterize small molecules. > Unfortunately the gromacs force field does not contain atom types > necessary. > So I am thinking about adopting atom types from OPLS_AA force field. > It will be grateful if anyone can tell me guide lines for the converting.
Don't. Parameters are not interchangeable between force fields. They are optimized to work with each other within a force field to reproduce real physics in some way. There is no reason to suppose that some hybrid will do likewise. Pick a force field that can do the whole job, or extend one using an algorithm consistent with the way that force field was developed (so read the papers). Mark _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users 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
