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martimunicoy / peleffy

The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.

Home Page:https://martimunicoy.github.io/peleffy

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Allow the combination of PELE’s VDGBNP terms with OFF terms

martimunicoy opened this issue · comments

commented

Benchmarks with OBC solvent parameters exhibited disparate energies when predicting hydration free energies. For this reason, we will try to combine OFF parameters with the VDGBNP terms (which displayed a more reasonable correlation).

However, the VDGBNP implementation requires OPLS2005 atom types to be assigned to small molecules. Therefore, we will need to add as a dependency Schrodinger’s ffld_server, which is the tool that is used for this purpose.