Subject: Re: CCL:beyond Verlet's algorithm

From: Harald Svedung <[email-masked]>
Date: Wed, 8 Aug 2001 11:24:27 +0200

As a side note...   I feel I've given it before ;-)

For small systems like bimolecular collisions the variable time-step
method with Gauss-Radau spaced substeps in:

E. Everhart, in Dynamics of Comets: Their Origin and Evaluation, ed. A.
Carusi and G. B. Valsecchi (Reidel, Dordrecht 1985) 185.

was evaluated in:

K. Bolton, S. Nordholm, J. Comp. Phys. 113 (1994) 320.

and shows nice energy conservation and also keeps good track of rotational
energy at a comparably light numerical load.

I've always used it in my MD simulations of molecular collisions.... but
then again I might have missed the original question here.. ;-)
... I don't think it will go to very large timesteps but try to stay
within the frequencies.

for all its worth :-)
/Harald

Harald Svedung (Ph.Lic.)      phone:  +46-31-7722816
Department of Chemistry       fax:  +46-31-167194
Physical Chemistry            home phone:+46-31-240897, +46-709223206
Goeteborg University          home e-mail: [email-masked]
SE-412 96 Goeteborg, Sweden.  www.che.chalmers.se/~svedung/welcome.html