[gmx-users] Charmm27.ff with FEP

Sanku M msanku65 at yahoo.com
Mon Apr 16 17:14:25 CEST 2012

 Is there any known issue/problem in running FEP calculations with charm27.ff in gromacs4.5.4 ? I tried running an FEP calculation using charmm27.ff by interpolating A state and B state but it gives error that dihedral terms with multiple values can not be interpolated..One need to write all A and B states in topol.top manully.
With opls.ff , it does not have any such problem.
Any idea?
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