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:
http://wiki.gromacs.org/index.php/Parameterization
-Justin
Thanks
QIU YI HUAN
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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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