Re: [gmx-users] Function of dihedrals in top file
On Tue, Mar 19, 2013 at 2:16 PM, Shima Arasteh wrote: > > > Dears, > > There is term of function for each 4 atoms in dihedral section in top > file. How this function is defined? To add extra dihedrals manually, I need > to add function too. > > All of this information is in the manual, Chapters 4 (definition of functional forms) and 5 (implementation in the topology). Force field-specific concerns should be addressed in the literature. -Justin -- Justin A. Lemkul, Ph.D. Research Scientist Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
Re: [gmx-users] Function of dihedrals in top file
As I found up to now, func 2 is related to improper dihedrals. How can I find improper dihedrals? Can I not add them? Sincerely, Shima - Original Message - From: Shima Arasteh To: Discussion list for GROMACS users Cc: Sent: Tuesday, March 19, 2013 9:46 PM Subject: [gmx-users] Function of dihedrals in top file Dears, There is term of function for each 4 atoms in dihedral section in top file. How this function is defined? To add extra dihedrals manually, I need to add function too. Thanks. Sincerely, Shima -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
