Releases: openforcefield/ptm_prototype
Releases · openforcefield/ptm_prototype
Original prototype
This release works off of the early v0.0.1a1 Alpha release of Pablo, and assigns valence and LJ parameters from Sage and Amber ff14SB. Charges are assigned by library charge where available, mainly for canonical amino acids in proteins, and NAGL charges are used elsewhere. A special parametrization function is used to allow NAGL charges and library charges to be mixed within a single molecule. Chemical identification in this early version of Pablo requires atom names to be specified.