Hi Myunggi Yi, > > Mixing force fields is an intrinsically bad idea. See > http://wiki.gromacs.org/index.php/Parameterization >
I second that... > > Is it possible to turn off dihedral energy (proper and improper) for a > > certain molecule? > > If yes, then how can I do this? > > Comment out these parts of your topology file. > You can do this easily by enclosing the dihedral section with an #ifdef ... #endif block, and use a control #define statement upstream of it: #define INCLUDE_DIHEDRALS #ifdef INCLUDE_DIHEDRALS [ dihedrals ] ... ... ... #endif This even allows you to control it through the .mdp file, including the line define = -DINCLUDE_DIHEDRALS Hope it helps, Tsjerk -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623 _______________________________________________ gmx-users mailing list [email protected] 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
