Dear Gromacs developer: I am asking for your help about fitting a dihedral angle parameters using gromacs md simulation. One article (link: http://www.mpip-mainz.mpg.de/~andrienk/journal_club/opls.pdf) says that fitting a dihedral angle potential parameters needs three steps: 1) perform ab initio calculation; 2) do md simulation by setting the dihedral angle parameters to zero; 3) fit all the parameters by comparing the md energies and ab initio energies.
I am now working on a dihedral angle fitting and I have done step 1. But I don't know how to do step 2 and 3. For example, if I want to fit a CT-CT-CT-CT dihedral angle for butane, how do I prepare for my *.mdp file, and after md simulation, how to fit the md energies to the ab initio energies? Would you please help me? Thank you. -- gmx-users mailing list [email protected] http://lists.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
