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

Christopher Rowan chriskrowan at gmail.com
Fri Jan 15 21:29:46 CET 2010

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:

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100115/61610428/attachment.html>

More information about the gromacs.org_gmx-users mailing list