It will be problematic, so I think it would be better to do NVT simulations.
Gromacs 4.0 will support scaling of position restraints coodinates
in two different ways: all coordinates or only the center of mass.
If you really need it you can try to use the current CVS version,
but there all still things being changed and there might be bugs.
Berk.
From: "Zhou Bo" <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <gmx-users@gromacs.org>
To: <gmx-users@gromacs.org>
Subject: [gmx-users] position restraints with npt ensemble
Date: Thu, 20 Dec 2007 21:21:49 +0800
Hi gmx-users,
I want to restrain some atoms of a certain protein in water for production,
but I am not sure whether it makes sense to make NPT simulations with
position restraints. I mean if the coordinates of the restrained atoms are
not scaled, it would be problematic in pressure coupling. Thanks in
advance.
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