mhg ohs ho 30.0 109.47 cao ohs ho 30.0 109.47 cah ohs ho 30.0 109.47 feo ohs ho 30.0 109.47 lio ohs ho 30.0 109.47 ''' ff_data = FFData() rho_fac = 2**(-1. / 6) charges = {} for line in nonbond_data.strip().split('\n'): fields = line.split() charges[fields[0]] = float(fields[1]) parameters = [float(fields[2]), float(fields[3]) * rho_fac] ff_data.add('atom', fields[0], 'Pair Coeffs', parameters) for line in bond_stretch_data.strip().split('\n'): fields = line.split() parameters = map(float, fields[2:4]) ff_data.add('bond', SequenceType(fields[:2]), 'Bond Coeffs', parameters) for line in angle_bend_data.strip().split('\n'): fields = line.split() parameters = map(float, fields[3:5]) ff_data.add('angle', SequenceType(fields[:3]), 'Angle Coeffs', parameters) clayff_types = r""" type: h* ! Water hydrogen
mhg ohs ho 30.0 109.47 cao ohs ho 30.0 109.47 cah ohs ho 30.0 109.47 feo ohs ho 30.0 109.47 lio ohs ho 30.0 109.47 ''' ff_data = FFData() rho_fac = 2**(-1./6) charges = {} for line in nonbond_data.strip().split('\n'): fields = line.split() charges[fields[0]] = float(fields[1]) parameters = [float(fields[2]), float(fields[3])*rho_fac] ff_data.add('atom', fields[0], 'Pair Coeffs', parameters) for line in bond_stretch_data.strip().split('\n'): fields = line.split() parameters = map(float, fields[2:4]) ff_data.add('bond', SequenceType(fields[:2]), 'Bond Coeffs', parameters) for line in angle_bend_data.strip().split('\n'): fields = line.split() parameters = map(float, fields[3:5]) ff_data.add('angle', SequenceType(fields[:3]), 'Angle Coeffs', parameters) clayff_types = r""" type: h* ! Water hydrogen