[gmx-users] CG: Tabulated potentials and temperature scaling
anna.akinshina at manchester.ac.uk
Fri Jul 17 18:26:43 CEST 2015
Dear Prof Chaban,
Thank you very much for your fast reply!
Dr Anna Akinshina
Research Fellow, University of Huddersfield
Visiting Research Fellow, University of Manchester
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
> Dr Anna Akinshina
> Research Fellow, University of Huddersfield
> Visiting Research Fellow, University of Manchester
More information about the gromacs.org_gmx-users