[gmx-users] Time reversibility and settle

[Francesco Mercuri]

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
time-reversibility?
Thank you in advance and best regards,

Francesco

-- 
___________________________________________________________
Sign-up for Ads Free at Mail.com
http://promo.mail.com/adsfreejump.htm