[gmx-users] Charmm27.ff with FEP
Mark.Abraham at anu.edu.au
Mon Apr 16 17:19:16 CEST 2012
On 17/04/2012 1:14 AM, Sanku M wrote:
> 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.
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