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