[gmx-users] Problem with the simulation of C2160 (fullerene)

jhon michael espinosa duran cyberjhon at hotmail.com
Tue Apr 23 07:31:05 CEST 2013

Hi guys

I have a problem with the MD simulation of C2160 (Fullerene) 
with doxorubicin molecules inside. I have a OPLS force field
for C60 that I am using for C2160, and for Doxorubicin, I generate
the force field using PRODRG.
The problem is that PRODRG is based on Gromacs so the two structures
are based on different force fields.

What can I do to fix the problem? 
I can change the drug if it is necessary, any drug avaliable in OPLS?

thanks for your help

John Michael
Indiana University

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