oqp.utils.qmmm

Attributes

`force_field`
`nonbondedMethod`
`constraints`
`rigidWater`
`nSteps`
`timeStep`
`istate`
`qm_atoms`
`pdb_file`
`pdb0`
`forcefield0`
`system0`
`gradient_qmmm`
`bonded_info`
`covalent_radii`
`kj_per_mol_to_hartree`
`bohr_to_nm`
`unit_charge`

Functions

`openmm_info`()
`openmm_dump`([pdbfile])
`openmm_update_system`(coordinates)
`openmm_init`(atom_list)
`openmm_system`()
`openmm_potential`(xyz)
`openmm_energy`()
`openmm_gradient`(xyz, oqp_charges)
`form_gradient_qmmm`(gradient_qm, gradient_mm)

Module Contents

force_field = None

nonbondedMethod = None

constraints = None

rigidWater = False

nSteps = 1

timeStep = 1

istate = 0

qm_atoms

pdb_file = None

pdb0 = None

forcefield0 = None

system0 = None

gradient_qmmm

bonded_info = []

covalent_radii = [0.0, 0.354, 0.849, 1.336, 1.01, 0.838, 0.757, 0.7, 0.658, 0.668, 0.92, 1.539, 1.421, 1.244,...

kj_per_mol_to_hartree = 0.000380879

bohr_to_nm = 0.052917721092

unit_charge

openmm_info()

openmm_dump(pdbfile=None)

openmm_update_system(coordinates)

openmm_init(atom_list)

openmm_system()

openmm_potential(xyz)

openmm_energy()

openmm_gradient(xyz, oqp_charges)

form_gradient_qmmm(gradient_qm, gradient_mm)