[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
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
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