Problems in the atom typing of phenyl benzoate with OPLS-AA force field. Any ideas?

Luca Dellafiora @Luca_Dellafiora

03 March 2017 1 198 Report

I'm trying to do MD simulation of a phenyl benzoate in water with GROMACS.

I can't find a proper OPLS-AA typing for the non aromatic ring (ringed in red in the figure).

Could someone help me?

Thanks in advance

Visvaldas Kairys

Try TPPmktop.

http://erg.biophys.msu.ru/tpp/

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