Fix examples in Nose-Hoover docstring
@@ -701,7 +701,7 @@ class NoseHooverChainVelocityVerletIntegrator(ThermostatedIntegrator):
>>> num_mts = 5
>>> num_yoshidasuzuki = 5
- >>> integrator = NoseHooverVelocityVerletIntegrator(temperature, collision_frequency, timestep, chain_length, num_mts, num_yoshidasuzuki)
+ >>> integrator = NoseHooverChainVelocityVerletIntegrator(temperature, collision_frequency, timestep, chain_length, num_mts, num_yoshidasuzuki)
Notes
------
@@ -710,6 +710,7 @@ class NoseHooverChainVelocityVerletIntegrator(ThermostatedIntegrator):
Useful tests of the NHC integrator can be performed by monitoring the instantaneous temperature during the simulation and confirming that conserved energy is constant to about 1 part in 10^5. The instantanous temperature and particle kinetic and potential energies can already be extracted from a snapshot, for example see the OpenMM StateDataReporter implementation for more details. This integrator also provides heat bath energies (kJ/mol) through the following mechanism:
+ >>> integrator = NoseHooverChainVelocityVerletIntegrator()
>>> heat_bath_kinetic_energy = integrator.getGlobalVariableByName('bathKE')
>>> heat_bath_potential_energy = integrator.getGlobalVariableByName('bathPE')
