[gmx-users] IBUPROFEN

Justin A. Lemkul jalemkul at vt.edu
Wed Feb 25 12:54:26 CET 2009

Q. Y. HUAN wrote:
> Dear GMX-users and developers,
> I am interested in doing simulation of ibuprofen (NSAIDs Drug). But I am facing some difficulties in getting the right topologies ( OPLS-AA force field). I get my pdb field from PRODRG server. 
> Does anyone can help me in getting the  correct file?
> Any comments and suggestions are appreciated.

Parameterization is an advanced topic, see here:



> Thanks
> Postgraduate Student, 
> Laboratory of Theoretical and Computational Chemistry,
> Department of Chemistry, 
> Faculty of Science,
> University Putra Malaysia.
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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