[gmx-users] CG: Tabulated potentials and temperature scaling

Anna Akinshina anna.akinshina at manchester.ac.uk
Fri Jul 17 14:08:36 CEST 2015

Dear Gromacs Users and Developers!

I'm working on coarse graining of my molecules.
I have  obtained a set of coarse-grained potentials using IBI at one temperature.
Now I would like to test temperature transferability  - to check if  my potentials will work at other temperatures.

In order to run at new temperature, should I set the desired temperature
in the mdp file only (keeping the tabulated potentials unchanged)
 or should I scale the tabulated potentials to the desired temperature?

This question is actually the same as how gromacs works with the tabulated potentials -
does it convert them from kJ/mol to kBT using the temperature from mdp file or not?

Many thanks
Dr Anna Akinshina
Research Fellow, University of Huddersfield
Visiting Research Fellow, University of Manchester

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