wenyan4work

Torsions with 90/270 degree phases are sometimes mis-applied

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Dear OpenFF developers, When we are using this wonderful package, we found there are three propertorsion parameters in the sage offxml file somewhat mysterious: ```xml ``` More specifically, they are:...

ase returns dihedral values in [0, 2pi], but sella internally uses [-pi,pi]: https://github.com/zadorlab/sella/blob/723756ffa263e7dccf154d01e5e3201e5ab9cc8e/sella/internal.py#L718 but when converting from ase constraints, the range of ase dihedrals seem remain [0, 2pi]: https://github.com/zadorlab/sella/blob/723756ffa263e7dccf154d01e5e3201e5ab9cc8e/sella/internal.py#L1095 As...

First of all, thank you for releasing this great package! I have a question about the geometry optimizer convergence criterion in the 'minimizer' mode. In the appendix your paper `Sella,...