[gmx-users] walls function in gromacs-4.6.7

Makoto Yoneya makoto-yoneya at aist.go.jp
Wed Mar 4 03:22:16 CET 2015


Dear GROMACS users:

Does anybody uses the walls function in gromacs-4.6.X (or gromacs-4.5.X)?
Recently, I'd rerun my old system includes walls with gromacs-4.6.7
which used to correctly run with gromacs-4.0.7.
The results were totally different between gromacs-4.0.7 and
gromacs-4.6.7.
With gromacs-4.6.7, the system largely expanded under the normal pressure
(I'd used the Berendsen semiisotropic barostat).
It seems something wrong in the pressure control with walls in
gromacs-4.6.7.
I'd ask the experience of any other users.

Makoto Yoneya, Dr.
AIST, Tsukuba
JAPAN


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