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