[gmx-users] modeling for rectangular cell
sacred_anjel at yahoo.co.jp
Thu Nov 6 07:28:08 CET 2014
I am trying to model a cell with graphite-liquid interface.
The interface is expanding to XY direction.
To know the effect of interface in the liquid phase, Z (cell size to z, 50nm) is much larger than X and Y (7nm).
In this case, ice cubic movement of liquid molecules to XY direction was detected.
I think this might be due to ill settings for pressure coupling.
Pcoupl = Parrinello-Rahmann
Pcoupltype = anisotropic
tau_p = 4.0 4.0 4.0 0 0 0
compressibility = 4.5e-4 4.5e-4 4.5e-4 0.0 0.0 0.0
ref_p = 1.01325 1.01325 1.01325 0 0 0
Could you give me advice?
University of Tokyo
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