> Hi Liang, > > Do you have to define ffoplsaa.itp in your top file? isn't it enough to > generate your protein topology with the OPLS forcefield using pdb2gmx and > include the protein's generated itp files?
No, because the .itp file is not self-contained. It is a topology for use with a particular forcefield, and requires the ability to look up values like atom types that are defined for that force field. This is a *good thing* because it inhibits people from mixing and matching forcefields for different parts of their system. Mark _______________________________________________ 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
