[AMBER] question about pressure and sensible MD trajectories

From: Gordon Richard Chalmers <gordoncs.uga.edu>
Date: Sat, 8 Feb 2020 03:38:43 +0000


I have a question about pressure limits in an Amber
trajectory creation. What is the highest pressure that
Amber could be used to create a trajectory which is
sensible? I am interested in the unfolding properties
of proteins at very high pressure in this context. I
am not working this problem, but for interest I would
like to know because I maybe will make a 1 microsecond
trajectory at the highest possible pressure. I know that
there are lots of details, e.g. water models not sufficient
at high pressure, force fields not optimized for high
pressure, ...

What has been the highest pressure at constant volume
used in making a sensible Amber trajectory?

Thank you,

Gordon Chalmers
Center for Biotechnology and Interdisciplinary Studies (CBIS)
Rensselaer Polytechnic Institute (RPI)
Room 3235

Gordon Chalmers
Department of Computer Science
Complex Carbohydrate Research Center
University of Georgia
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Received on Fri Feb 07 2020 - 20:00:02 PST
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