TinkerTools / poltype2

Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA
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Merge Fennix branch to master #48

Closed leucinw closed 4 months ago

leucinw commented 4 months ago

FENNIX model is implemented for use with torsion OPT and SP calculations. Use keywords in poltype.ini file to enable

Other combinations such as xtb+FENNIX, FENNIX+wB97X-D etc are also possible. Pre-trained NN models are located at fennixmodeldir and users can switch the model by using keyword fennixmodelname. Currently this can be set to the followings: