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'pbc_dimensions': 'pbc_dim', 'convergence': 'maxc'}
# DelPhi related 'gsize': 81, 'scaleP': 1, 'scaleM': 4, 'precision': 'single', 'ionicstr': 0.1, 'bndcon': 4, 'maxc': 0.01, 'nlit': 500, 'nonit': 0, 'relfac': 0.75, 'relpar': 0.75, 'pbx': False, 'pby': False, 'ffID': 'G54A7', 'pHmin': 0, 'pHmax': 10, 'pHstep': 0.25, 'epssol': 80.0, 'temp': 310.0, 'seed': 1234567, 'cutoff': 2.5, 'pbc_dim': 0, 'ionicstr': 0.1, 'epsin': 20.0, 'slice': 0.05, 'ncpus': 1, 'clean_pdb': True, 'couple_min': 2.0, 'mcsteps': 200000, 'eqsteps': 1000 }
# Paths # TODO: include in dependencies # in dependencies there is a pdb2pqr that has a important dat folder
# Input Files
# Force Field Files
'POPC': 'POP'}
# Constants
# Tautomer Variables
'HIS': 2, 'ASP': 4, 'GLU': 4, 'SER': 3, 'THR': 3, 'CYS': 3, 'CTR': 4, 'NTR': 3, 'TYR': 2}
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