On Mon, 17 Dec 2007 09:02:19 +0100
Jochen Hub <[EMAIL PROTECTED]> wrote:
Eric Jakobsson wrote:
npt, but permit the box to change dimensions independently in the
three directions in response to that component of the virial.
Does it really matter whether one uses semiisotropic p-coupling or
independent coupling in x and y? Are there any examples where semiisotopic
p-coupling yields wrong results?
It is obviously more "natural" to let the system adapt in the three
directions independently. It is however often more wise to use a
semiisotropic coupling (x,y responding together to pressure) to avoid
unreasonable/unwanted deformation of the bilayer on one of the x,y
direction.
XAvier
Jochen
At 11:43 AM 12/16/2007, you wrote:
Dear User
I am starting a membrane simulation. Is it advisablr to complete all
runs in npt or nvt?
Pragya Chohan
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---------------------------------
Eric Jakobsson, Ph.D.
Professor, Department of Molecular and Integrative Physiology, and of
Biochemistry, and of the Center for Biophysics and Computational Biology
Senior Research Scientist, National Center for Supercomputing Applications
Professor, Beckman Institute for Advanced Science and Technology
3261 Beckman Institute, mc251
University of Illinois, Urbana, IL 61801
ph. 217-244-2896 Fax 217 244 9757
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--
************************************************
Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de
************************************************
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-----------------------------------------------------
XAvier Periole - PhD
NMR & Molecular Dynamics Group
University of Groningen
The Netherlands
http://md.chem.rug.nl/~periole
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