simtk.org

I'm keen on using the multiple timestep integrator, but with constant temperature. What is the best way to go about this?

Typically I would just use the Langevin integrator to do both integration and thermal control, but writing a custom integrator that combines rRESPA with Langevin by using the ThermostatedIntegrator class is beyond my technical skills. Is it sensible to just add an Anderson thermostat to a simulation that is using the MTSIntegrator?

Thanks for any suggestions.

AndersenThermostat will work well. That's the usual way of doing constant temperature with MTSIntegrator.

OK perfect, thanks for the reply!