Add two dihedrals with different multiplicities and phase one out while you phase one in ?
________________________________________ From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se <gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of bipin singh <bipinel...@gmail.com> Sent: 18 December 2014 05:44 To: Discussion list for GROMACS users Subject: [gmx-users] How to change the multiplicity of a dihedral in FEP in Gromacs Hi all, I want to change the multiplicity of a dihedral, using the B-state topology in FEP calculations using Gromacs. As shown below: [ dihedrals ] ; ai aj ak al funct ph0 cp mult ph0B cpB multB 3 2 5 6 1 0.00 5.92 3 180 1.00 6 I know, that the multiplicity can not be altered in FEP calculation in Gromacs, but is there any way to achieve the above transformation by some other means. -------------------------- Thanks and Regards, Bipin Singh -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.