>x2top -h >Did you use the -alldih flag? For OPLS like force field all dihedrals are need, for gromos like ff only one dihedral per bond is kept, that is >why.
Thanks, David. I did not use -alldih. After I used it, four dihedrals for one bond are all kept. Anyway I have got this point about the difference of defining dihedral between OPLS and Gromos ff, though I still don't clearly understand why difference exists. >David van der Spoel, Ph.D., Professor of Biology >Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University. >Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755. >[email protected] [email protected] http://folding.bmc.uu.se <http://folding.bmc.uu.se/> Zhongqiao Hu Dept of Chem & Biomol Engineer National Univ of Singapore
_______________________________________________ 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
