[gmx-users] position restraints with npt ensemble

Berk Hess gmx3 at hotmail.com
Thu Dec 20 15:21:01 CET 2007

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.


>From: "Zhou Bo" <zhoubo81 at gmail.com>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: <gmx-users at 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 
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