Subject: quaternions

From: "GERHARD BISCHOF" <[email-masked]>
Date: Fri, 27 Sep 1996 14:24:48 +0100

hello all
i am using the leapfrog\quaternion algorithm from Allen&Tildesley to 
simulate the dynamics of cations in water. with the timestep of 0.3 fs 
i observe a strong increase in energy after about 300 timesteps and 
the waters fly away from the ion.
doing the same simulation without keeping the waters rigid works 
well.
has anybody else had a similar experience ?
thanks for any help,
gerhard
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Gerhard Bischof            E-mail:[email-masked]

                   Tel:<0043>512-507-5154
                   Fax:<0043>512-507-2934

Universitaet Innsbruck
Inst. f. Allg., Anorg. und Theor. Chemie
Innrain 52
A-6020 Innsbruck Austria
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