The ExternalPerturbationLangevinIntegrator docstring has been augmented following suggestions by
@@ -1521,10 +1521,17 @@ class NonequilibriumLangevinIntegrator(LangevinIntegrator):
class ExternalPerturbationLangevinIntegrator(LangevinIntegrator):
"""
- LangevinSplittingIntegrator that accounts for external perturbations and tracks protocol work.
+ LangevinSplittingIntegrator that accounts for external perturbations and tracks protocol work. An example of an
+ external perturbation could be changing the forcefield parameters via
+
+ >>> force.setParticleParameters(...)
+ >>> force.updateParametersInContext(context)
+
+ where force is an instance of openmm's force class. The externally performed protocol work is accumulated in the
+ "protocol_work" global variable. This variable can be re-initialized with
- If used before an NCMC attempt, initialize the protocol work with
>>> integrator.setGlobalVariableByName("first_step", 0)
+
where integrator is an instance of ExternalPerturbationLangevinIntegrator.
"""
