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
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
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
--
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
--
View this message in context:
http://gromacs.5086.x6.nabble.com/Pressure-coupling-constants-tp5013292p5013308.html
Sent from the GROMAC