[gmx-users] [Fwd: NPAT ensemble]
lindahl at stanford.edu
Mon Feb 10 18:28:15 CET 2003
David van der Spoel wrote:
>From: Markus Müller <markus.mueller at unibas.ch>
>To: David van der Spoel <spoel at xray.bmc.uu.se>
>Subject: NPAT ensemble
>Date: 10 Feb 2003 11:46:53 +0100
>I would like to simulate lipids and to conserve fluid phase during the simulation
>by applying constant area per lipid.
>How can I do this with GROMACS ?
>Using semiisotropic pressure coupling with compressibility close to zero in the xy plane ?
The compressibility should be about the same as water, i.e. 6.5e-5.
Unless you want the box to be
deformable (i.e. triclinic instead of rectangular) you should set the
off-diagonal elements to zero, i.e.
compressibility = 6e-5 6e-5 6e-5 0 0 0
The reference pressure should be one atm in x,y,z directions, and zero
you should get the same result with anisotropic or semiisotropic
scaling, but they might have slightly
different properties on short timescales.
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