[gmx-users] How to change the multiplicity of a dihedral in FEP in Gromacs

Christopher Neale chris.neale at alum.utoronto.ca
Thu Dec 18 17:46:07 CET 2014

Add two dihedrals with different multiplicities and phase one out while you phase one in ?

From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of bipin singh <bipinelmat at 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

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
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