[gmx-users] PenG/CepC OPLSAA

abelius abelius at gmail.com
Tue Oct 6 23:21:21 CEST 2009

Dear All,

I would like to work on the  R61 DD-peptidase enzyme complexed with 
penicillin G and  cephalosporin C. The antibiotics are covalently bound 
and up till  now I used gromacs/oplsaa for simulations on the apo enzyme 
but I'm struggling with the FF parametrization of the antibiotics.

Can someone help me?

Thank you in advance,

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