Thermostat and Multiple Timestep Integrator

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Aron Broom
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Joined: Tue Mar 13, 2012 11:33 am

Thermostat and Multiple Timestep Integrator

Post by Aron Broom » Thu Oct 05, 2017 7:40 am

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.

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Peter Eastman
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Re: Thermostat and Multiple Timestep Integrator

Post by Peter Eastman » Thu Oct 05, 2017 9:50 am

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

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Aron Broom
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Re: Thermostat and Multiple Timestep Integrator

Post by Aron Broom » Thu Oct 05, 2017 1:26 pm

OK perfect, thanks for the reply!

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