Re: NPSCAL parameter

From: Bill Ross <>
Date: Mon 8 Oct 2001 08:36:10 -0700 (PDT)

            I want to know for what case
        exist two possibility for pressure scaling.
            1) atom based pressure scaling (NPSCAL = 0)
            2) molecule based pressure scaling (NPSCAL = 1)
        I don't know when I must used NPSCAL=0
        and when I must used NPSCAL=1.
Pressure scaling is done by increasing/decreasing the size of the
box. To keep density homogeneous, the atom positions are scaled
up/down at the same time. Atom-based scaling causes some work for
SHAKE, because bond lengths change and must be repaired. Residue-
based scaling reduces this by translating residues wholesale.
My impression is that this would be preferable unless there were
big disparities in residue sizes. However, I'm not sure that the
difference is critical in any case.

Bill Ross
Received on Mon Oct 08 2001 - 08:36:10 PDT
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