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.
Thermostat and Multiple Timestep Integrator
- Aron Broom
- Posts: 54
- Joined: Tue Mar 13, 2012 11:33 am
- Peter Eastman
- Posts: 2588
- Joined: Thu Aug 09, 2007 1:25 pm
Re: Thermostat and Multiple Timestep Integrator
AndersenThermostat will work well. That's the usual way of doing constant temperature with MTSIntegrator.
- Aron Broom
- Posts: 54
- Joined: Tue Mar 13, 2012 11:33 am
Re: Thermostat and Multiple Timestep Integrator
OK perfect, thanks for the reply!