acemd.restraints module

class acemd.restraints.PositionalRestraint(sel, axes='xyz', fb_width=None, fb_center=None, fb_center_offset=None, setpoints=None, legacy=False)

Bases: object

static from_restraint_dict(restraint_dict)

static from_restraint_str(restraint_str)

static parse_restraint(restraint)

setupForce(idx, mol, fbrefmol, timestep)

to_dict()

acemd.restraints.get_force_str(axes, i, x1, x2, y1, y2, z1, z2, center_offset, distfun)

acemd.restraints.parse_setpoint(setpoint, timestep)

acemd.restraints.parse_setpoints(_setpoints, timestep)

acemd.restraints.setup_extforces(mol, restraints, fbrefcoor, system, timestep)

acemd.restraints.update_restraints(simulation, restraints, step, log=False)