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?
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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