[gmx-users] water density
jake at ncsa.uiuc.edu
Mon Mar 15 00:47:01 CET 2004
In an NPT calculation, the water should find its own appropriate density.
At 07:28 PM 3/9/2004 +0530, you wrote:
> I am doing peptide simulation at higher than the room
>temperature and hence i need to adjust the density of water accordingly..
>the -density option in ediconf would suffice or i have to specify
>somewhere in the mdp file also??
>thanks in advance
>Dept of Chemical Engg
>Indian Institute of Technology,Powai
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Eric Jakobsson, Ph.D.
Professor, Department of Molecular and Integrative Physiology, and of
Senior Research Scientist, National Center for Supercomputing Applications
Professor, Beckman Institute for Advanced Science and Technology
4021 Beckman Institute, mc251
405 N. Mathews Avenue
University of Illinois, Urbana, IL 61801
ph. 217-244-2896 fax 217-244-2909
(Currently on leave to NIH to serve as Director of Center for
Bioinformatics and Computational Biology at the National Institute of
General Medical Sciences and Chair of the NIH Biomedical Information
Science and Technology Initiative Consortium. Usual schedule is four days
a week at NIH and three days a week at Illlinois.)
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