A package for research on SOlvation Algorithms in PYthon, SoAPy.
Copyright (c) 2023, Brendan Shumberger
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Package for simulating ROA and VCD spectra from explicit solvation protocols with geometries obtained from molecular dynamics trajectories. SOlvation Algorithm in Python (SoAPy).
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CrawfordGroup/SoAPy
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Package for simulating ROA and VCD spectra from explicit solvation protocols with geometries obtained from molecular dynamics trajectories. SOlvation Algorithm in Python (SoAPy).
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