References
- Berendsen , H. J.C. , Postma , J. P.M. , van Gunsteren , W. F. , Di Nola , A. and Haak , J. R. 1984 . Molecular dynamics with coupling to an external bath . J. Chem. Phys. , 81 : 3684
- Balabaev , N. K. and Lemak , A. S. 1993 . “ Molecular dynamics simulation of Ferredoxin in different electronic states ” . In Laser Spectroscopy of Biomolecules Edited by: Jouko , E. I. and Korppi-Tommola . 375 – 385 . Proc. SPIE 1921
- Lemak , A. S. 1992 . Collisional dynamics for molecules with constraints, Preprint , Pushchino : Research Computing Centre of the Russian Academy of Sciences .
- Andersen , H. C. 1980 . Molecular dynamics simulations at constant pressure and/or temperature . J. Chem. Phys. , 72 : 2384
- Gardiner , C. W. 1985 . Handbook of Stochastic Methods for Physics, Chemistry, and Natural Sciences , Berlin : Springer-Verlag .
- As noted by a referee of this article, the effect that total momentum is not conserved in WCEB simulations has been noted by others who use this method. The simple recipe to avoid this is built into the GROMOS program package: reset the center of mass velocity to zero, either each step or at regular intervals