[gmx-users] Constant Pressure just in z axis
chris.neale at alum.utoronto.ca
Thu Oct 5 07:43:33 CEST 2017
Use semi-isotropic pressure coupling and use a water-type compressibility in the z dimension by a compressibility of 0 in the x/y dimension. That will give you precisely what you are looking for. We've used it before to simulate octane slabs as lipid bilayer mimetics and it work just fine.
Gromacs help pages list:
"compressibility (NOTE: this is now really in bar-1) For water at 1 atm and 300 K the compressibility is 4.5e-5 [bar-1]"
so that is what I would use for the z dimension.
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Iman Ahmadabadi <imanahmadabadi75 at gmail.com>
Sent: 04 October 2017 11:17:38
To: gmx-users at gromacs.org
Subject: [gmx-users] Constant Pressure just in z axis
I would like to keep the pressure (1 bar) in the z direction and there is
not any similar condition in X/Y directions, I mean it's not obligatory for
keeping the pressure in a specific value in X/Y direction. Is the
semiisotropic coupling sufficient to my purpose? If it is, which value
should I use for each X and X/Y directions for pressure coupling?
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