TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: JakubV on November 26, 2022, 01:33:37 AM

Title: Thermostat usage in Molecular dynamics
Post by: JakubV on November 26, 2022, 01:33:37 AM

Dear Turbomole Experts,

I am going through mdprep and thinking about optimal Nose-Hoover thermostat relaxation time choice... some multiple of time-integration step? Where could I found some handy literature on this topic please?
I have heard that it is useful to first run dynamics with Berendsen thermostat for some time and then to apply Nose-Hoover. Is it possible to use Berendsen in Turbomole?

The periodic boundary conditions I will get through riper, am I right, please?

Best regards,
JakubV

Title: Re: Thermostat usage in Molecular dynamics
Post by: Arnim on January 13, 2023, 11:10:39 AM

Hi,

I am not sure, whether it is the optimal relaxtion time, but the mdprep_wrap script ( https://www.turbomole.org/turbomole/utilities ) uses 3 * integration time. That worked well for examples I have used so far.

A Berendsen thermostat is not implemented at the moment.

For PBC the riper module has to be used.

Best regards,
Arnim