got you. Thanks again!
Santo
-
K. P. Santo
Post doctoral fellow
Department of Chemistry
University of North Carolina at Chapel Hill
Chapel Hill, NC, USA
--
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You're right, NVE would probably be better! Otherwise, you would not
get expansionary cooling.
On Thu, Dec 12, 2013 at 7:08 PM, kpsanto wrote:
> guess that right! but why do you think NVT scaling of velocities is physical
> which should also affect the non-equilibrium expansion process?
>
> than
guess that right! but why do you think NVT scaling of velocities is physical
which should also affect the non-equilibrium expansion process?
thanks in advance
Santo
-
K. P. Santo
Post doctoral fellow
Department of Chemistry
University of North Carolina at Chapel Hill
Chapel Hill, NC, USA
--
The most physical thing would be to prepare a system in a small NVT
box, then make the box bigger along one dimension, then do an NVT
simulation of that system and see what happens along that dimension
over time. Barostats are simply not designed to do nonequilibrium
right. They magically create v
Hi
Thanks a lot. But if one wants to simulate the sudden expansion (in a crude
way ,of course) smaller coupling constant would be more appropriate. Isn't
it?
santo
-
K. P. Santo
Post doctoral fellow
Department of Chemistry
University of North Carolina at Chapel Hill
Chapel Hill, NC, USA
--
V
If the goal is to get the system to relax from a compressed state as
part of preparation, then berendsen pressure coupling is the best way.
However, it is not a physical method -- it overly constraints the
volume distribution (which is one of the reasons it's good to force a
system into a reasonab
Hi all
I am using NPT ensemble to relax a highly compressed system. I find that
the way it relaxes depends on the pressure coupling constant ( berendsen
barostat). My question is if the choice of the coupling constant would
depend on the system conditions? The compressed system would tend to at
ex