Correction of Lambda Values and Histidine Charge in HPS-Urry Model

ZhangGroup-MITChemistry / OpenABC

OpenMM implementation of MOFF, MRG-CG, and HPS models.

MIT License

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Correction of Lambda Values and Histidine Charge in HPS-Urry Model #3

Open vvithurshan opened 1 week ago

vvithurshan commented 1 week ago

I identified and corrected inconsistencies in the HPS-Urry_parameters.csv file related to lambda values. Additionally, I adjusted the charge of Histidine in the hps_parser.py script to reflect a value of 0, as defined by the HPS-Urry model.