GROMACS OPLS-AA Topologies Wiki



Welcome to the GROMACS OPLS-AA Topologies Wiki
The purpose of this site is to discuss GROMACS topologies for the OPLS-AA force field. There are places where accepted topologies are available for download such as virtualchemistry.org and there are tools such as Justin Lemkul's Topolgen to generate topologies in this force field in an automated fashion. However, not all of the atomtypes available in atomtypes.atp are available in such softwares. This site was created as a place for users to post their sample topologies and receive feedback on how to make them more accurate. Please discuss which atomtypes are more appropriate in different types of molecules and ask for revisions. The idea is that this page can become a testing ground for topologies which are not necessarily giving meaningful results. Eventually when a topology does provide meaningful data, please include references to the associated publications.

Index to Key Pages
General OPLS-AA Topology Formatting

How to Use this Wikia

OPLS-AA Force Field Files

Draft Topologies

Accepted Best Working Topologies

Latest activity




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