[gmx-users] Time reversibility and settle

Francesco Mercuri mercuri at email.com
Wed May 11 14:31:20 CEST 2005

Hi all,
I'm trying to perform some time-reversibility tests with Gromacs on
small water clusters. I wonder whether using "settle" for constraining
the geometry of water molecules still keeps time-reversibility.
Test calculations give very poor time-reversibility properties.
In principle, the dynamics of constrained systems could still be symplectic and
time-reversible (as shown by a few papers of Leimkuhler et al.), but,
probably, some modifications of the integration scheme are needed in order
to get a "true" time-reversible MD.
Does anybody got any experience about that? Or any suggestion to improve
Thank you in advance and best regards,


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