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
