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

[Christopher Neale]

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
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
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