Thermostats for QM/MM calculations
Clicked A Few Times
11:32:27 AM PDT - Sun, Mar 24th 2019
When doing QM/MM calculations, what thermostat is used when we use the "isotherm" directive? Can we change what thermostat is used?

Thank you

Clicked A Few Times
7:53:42 AM PDT - Wed, Apr 10th 2019
Hi,

The only available thermostat (to my knowledge) is the Berendsen's one.

Do you use the barostat too by any chance ?

I also do QM/MM and have problems with the isobar keyword...

Bastien


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