On 17/04/2012 1:14 AM, Sanku M wrote:
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.
Probably related to type 9 dihedrals, but without copies of the error
and relevant parts of your .top file, nobody will be able to say anything.
Mark
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