[gmx-users] Pressure Coupling: Scaling of Coordinates is Occurring - why?

[Christopher Rowan]

Hi Gromacs Users,

Pressure coupling is not supposed to scale the coordinates of my frozen
group, yet it is.  My frozen group is a crystal structure that does not have
any topology assigned to them: no bond, angle, dihedral constants etc.
specified.  I find that a crystal structure gets compressed.  A sample of
the pressure coupling section of my .mdp file is given below:

; PRESSURE COUPLING
pcoupl = parrinello-rahman
pcoupltype = isotropic
tau_p = 50.0
compressibility = 0.1 0.1 0.1 0.1 0.1 0.1
refcoord_scaling = no
ref_p = 1000.0 1000.0 1000.0 0.0 0.0 0.0

I'm using Gromacs 4.0.5.
Any suggestions appreciated,

Chris Rowan
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