Hi,
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?
Thanks
Sanku
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