Possible way of performing a temperature gradient??

From: Ranyere Deyler (ranyere_at_gmail.com)
Date: Sun Jun 13 2010 - 23:19:10 CDT

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

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