From Gerhard.Bischof@uibk.ac.at Fri Sep 27 08:58:15 1996 Received: from uibk.ac.at for Gerhard.Bischof@uibk.ac.at by www.ccl.net (8.7.5/950822.1) id IAA13349; Fri, 27 Sep 1996 08:25:13 -0400 (EDT) Received: from s06subz2.uibk.ac.at by uibk.ac.at with SMTP id AA29906 (5.65c/IDA-1.4.4 from c72463@s06subz2.uibk.ac.at for ); Fri, 27 Sep 1996 14:25:02 +0200 Received: from S06SUBZ2/SpoolDir by s06subz2.uibk.ac.at (Mercury 1.21); 27 Sep 96 14:25:12 +0100 Received: from SpoolDir by S06SUBZ2 (Mercury 1.30); 27 Sep 96 14:25:07 +0100 From: "GERHARD BISCHOF" Organization: University of Innsbruck, Austria To: chemistry@www.ccl.net Date: Fri, 27 Sep 1996 14:24:48 +0100 Subject: quaternions X-Confirm-Reading-To: "GERHARD BISCHOF" X-Pmrqc: 1 Priority: normal X-Mailer: Pegasus Mail for Windows (v2.23) Message-Id: <3EA2C295532@s06subz2.uibk.ac.at> 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 ************************************************************************** Gerhard Bischof E-mail:Gerhard.Bischof@uibk.ac.at 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 ***************************************************************************