[gmx-users] "Correcting invalid box"

Berk Hess gmx3 at hotmail.com
Thu Jan 8 10:54:00 CET 2004

>What does this mean? Should I be alarmed?
>The simulation is being done with isotropic Parrinello-Rahman pressure
>coupling, in a dodecahedron box.

I forgot to answer your question.

You need not be alarmed.
The scaling is not exactly isotropic, but the error is marginal.
More importantly, the volume is scaled correctly, the box is
only skewed marginally different (the box angle change marginally).
So the simulation results, except for the box angles, are not incorrect.


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