Add constant force#

Applying constant pulling or pushing force vectors to target atoms in OpenMM simulations.

The function molsysmt.third_party.openmm.forces.add_constant_force() introduces a constant external force vector acting on selected atoms during molecular dynamics.

Added in version 1.0.0.

API documentation

Follow this link for a detailed description of the input arguments, raised errors, and returned objects: molsysmt.third_party.openmm.forces.add_constant_force().

Basic usage#

Let’s apply a constant external force vector to selected atoms:

import molsysmt as msm

molsys = msm.convert(msm.systems['Trp-Cage']['1l2y.h5msm'], to_form='molsysmt.MolSys')
force = msm.third_party.openmm.forces.add_constant_force(molsys, selection=[0], force='[10,0,0] kJ/(mol*nm)', return_force=True)
print('Constant pulling force configured:', type(force))

Constant pulling force configured: <class 'openmm.openmm.CustomExternalForce'>