choderalab/protons: protons-0.0.1a5

Notable new features

• Carboxylic acid MC sampling for dummy atoms
• Single proton asp and glu residues ASH, and GLH (as opposed to GL4 and AS4)
• Implicit solvent force field xml files (OBC2)
• Updated SAMS implementation with 4 stages, and more internal tracking of variables for analysis
• Updated analysis functions that handle multiple netCDF4 files
• Merging of the Calibration and Simulation class
• Script for parameterizing a ligand based on Epik calculations
• Script for preparing a constant-pH simulation/calibration
• Script for running sequential constant-pH simulations/calibrations