Re: Possible way of performing a temperature gradient??

From: Jérôme Hénin (
Date: Tue Jun 15 2010 - 04:57:21 CDT

The only way that I think would work is to write your own custom
thermostat based on TclForces of (probably better) TclBC.

On 14 June 2010 06:19, Ranyere Deyler <> wrote:
> Dear NAMD users,
> the first time I asked if there was some way of performing a temperature
> gradient in a system using NAMD. Didn't have an answear, just that would be
> better if i used LAMMPS.
> Well, I was thinking and saw a possible way, but I don't know if it would
> work. And i would like to know your opinions.
> So, I have a group of atoms that interact with each other, so first i thougt
> of applying the langevin dynamics in a group of atoms, and by the
> interaction of the atoms it would create a natural gradient of temperature,
> that cannot be controled, but in my case i don't need to control it anyway,
> i jsut need a gradient.
> This i think will work, but what i want to know if would work is this: Apply
> the langevin to one group of atoms, and apply the coupling in other group of
> atoms, so i could set different temperatures to the langevin dynamics and to
> the coupling (is that possible, or the temperature has to be the same to
> both??), so i think that would be more efficient (if it worked) to create a
> gradient.
> So can it be done? You think it would work? I know i could test it, but my
> system is relatively large, and perform a simulation in the dark is not an
> option. Thanks a lot.
> Ranyere Deyler Trindade
> Universidade de Campinas
> Brasil

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:55:52 CST