Hello Xavier, thank you very much for the quick reply. As I use it in the topol.top file everything is fine, so the dihedrals should add up.
Cheers, Flo On 16.04.2010, at 15:05, XAvier Periole wrote: > > On Apr 16, 2010, at 12:20 PM, Florian Dommert wrote: > >> Hello, >> >> I have a question regarding the dihedral section in a topology file. If I >> define two parameters sets for the same dihedral, are the energies added up >> or is the first one replaced by the second one ? Unfortunately there is no >> sentence in the manual regarding this. > Depends if you define it in the topology file or in the parameter file. > In the topology file the sum would be used. > In the parameter file I would think only one would be used ... no idea > which but you could check this for a simple system and looking at > the tpr file using gmxdump. > > XAvier >> >> Cheers, >> >> Flo >> >> >> -- >> Florian Dommert >> Dipl.-Phys. >> >> Institute for Computational Physics >> >> University Stuttgart >> >> Pfaffenwaldring 27 >> 70569 Stuttgart >> >> Phone: +49(0)711/685-6-3613 >> Fax: +49-(0)711/685-6-3658 >> >> EMail: [email protected] >> Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert >> >> -- >> 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 > > -- > 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 -- Florian Dommert Dipl.-Phys. Institute for Computational Physics University Stuttgart Pfaffenwaldring 27 70569 Stuttgart Phone: +49(0)711/685-6-3613 Fax: +49-(0)711/685-6-3658 EMail: [email protected] Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert
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