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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