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

[Mark Abraham]

Hi,

Chapter 2 of the reference manual covers these points

Mark

On Fri, 17 Jul 2015 18:27 Anna Akinshina <anna.akinshina at manchester.ac.uk>
wrote:

> Dear Prof Chaban,
>
> Thank you very much for your fast reply!
>
> Best wishes
> Anna
> ----------
> 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
> > Anna
> > ----------
> > Dr Anna Akinshina
> > Research Fellow, University of Huddersfield
> > Visiting Research Fellow, University of Manchester
> >
> --
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