[gmx-users] position restraints with npt ensemble

Zhou Bo zhoubo81 at gmail.com
Thu Dec 20 14:21:49 CET 2007

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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