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

V.V.Chaban vvchaban at gmail.com
Fri Jul 17 14:38:29 CEST 2015

On Fri, Jul 17, 2015 at 9:08 AM, Anna Akinshina
<anna.akinshina at manchester.ac.uk> wrote:
> 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?

Only in the MDP file.

> 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?

I do not think the code uses kT as an internal unit in any procedure.

Vitaly V. Chaban, Professor

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