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by Kai Kohlhoff
Mon Jul 06, 2009 11:55 am
Forum: OpenMM
Topic: Efficient protein-ligand interaction energy
Replies: 3
Views: 644

RE: Efficient protein-ligand interaction ener

<t>Hi John,<br/> <br/> We are working on the potential energy kernels and have just completed those for bonded interactions. My time estimate for nonbonded interactions including OBC GBSA is roughly 2-3 weeks from now. They should be included in future releases of OpenMM following that date.<br/> <b...