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

bipin singh bipinelmat at gmail.com
Thu Dec 18 11:44:28 CET 2014

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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