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Energy Minimize

Open CalCraven opened this issue 2 years ago • 0 comments

A summary of the question or discussion topic.

It needs to be clearer what forcefield strings you can use for energy minimization. For example, the openmm method gives us access to the forcefields prepackaged in Foyer, so we should make it clear at the top level that you can access these forcefields with the arguments forcefield="oplsaa", and forcefield="trappe-ua".

CalCraven avatar Jul 21 '22 15:07 CalCraven