From: Uma Mahankali (umamahankali_at_gmail.com)
Date: Wed Oct 26 2005 - 10:12:13 CDT
I am running a simulation of a membrane protein in water box with PBC and I
imposed a harmonic constraint of 0.5 kcal/mol on the protein atoms. Even
after 1 ns of equilibration, only the bottom part of the protein has moved a
bit and the top part has not moved at all. I am suspecting that it could be
because of high pressure (I am running an NVT simulation).
Has anyone observed such a trend before?
-- Uma Mahankali, Graduate Student, Department of Chemistry, University of Cincinnati, Ohio-45219 USA
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