Re: CCL:beyond Verlet's algorithm
- From: Harald Svedung <svedung #*at*# phc.gu.se>
- Subject: Re: CCL:beyond Verlet's algorithm
- 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: harald.svedung #*at*# svedung.pp.se
SE-412 96 Goeteborg, Sweden. www.che.chalmers.se/~svedung/welcome.html