Thank you so much.
On Jan 30, 2008 2:57 AM, Tsjerk Wassenaar <[EMAIL PROTECTED]> wrote: > 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 > -- Best wishes, MYUNGGI YI ================================== KLB 419 Institute of Molecular Biophysics Florida State University Tallahassee, FL 32306 Office: (850) 645-1334 http://www.scs.fsu.edu/~myunggi
_______________________________________________ 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
