Dear Mrinal Arandhara,
> I'm trying to run a MD simulation of protien-ligand complex with
> dUMP(monoanionic) as cofactor. The gaff parameters for dUMP generated by
> parmchk has reasonable penalty values but after minimisation step two
> atoms(one O and the other hydroxyl-H) attached to the P-atom are sitting
> on top of each other and 1-4 EEL value is very large (*************) .Is
> it due to wrong force field parameters or wrong charges ??Are the
> parameters for dUMP available ??
See
http://q4md-forcefieldtools.org/REDDB/projects/F-90/
regards, Francois
F.-Y. Dupradeau
---
http://q4md-forcefieldtools.org/FyD/
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Received on Mon Mar 06 2017 - 23:00:02 PST
