Research article : A simple and effective verlet-type algorithm for simulating langevin dynamics

Molecular Physics

Volumn 111, Issue 8, 2013, Pages 983-991

  Grønbech Jensen, Niels ^a,b   Farago, Oded ^a,c  

^a University of California Davis   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^c BEN GURION UNIVERSITY OF THE NEGEV   (Israel)

Author keywords

Computational statistical mechanics; Molecular dynamics; Simulating Langevin equations; St rmer Verlet algorithms

Indexed keywords

BOLTZMANN DISTRIBUTION; HARMONIC OSCILLATORS; LANGEVIN DYNAMICS; LANGEVIN EQUATION; SECOND-ORDER DIFFERENTIAL EQUATION; STABILITY LIMIT; STOCHASTIC NOISE; VERLET ALGORITHMS;

BOLTZMANN EQUATION; COMPUTATIONAL CHEMISTRY; DIFFERENTIAL EQUATIONS; MOLECULAR DYNAMICS; STATISTICAL MECHANICS;

ALGORITHMS;

EID: 84880316740     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2012.760055     Document Type: Article

References (15)

1. D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithm to Application (Academic Press, San Diego, 1996).
2. W.C. Swope, H.C. Andersen, P.H. Berens, and K.R.Wilson, J. Chem. Phys. 76, 637 (1982).
3. E. Hairer, C. Lubich, and G. Wanner, Acta Numerica 12, 399 (2003).
4. L. Verlet, Phys. Rev. 159, 98 (1967).
5. G. Parisi, Statistical Field Theory (Addison Wesley, Menlo Park, 1988).
6. A. Brunger, C.L. Brooks, and M. Karplus, Chem. Phys. Lett. 105, 495 (1984).
7. W. Wang and R.D. Skeel, Mol. Phys. 101, 2149 (2003).
8. D.L. Ermak and H. Buckholz, J. Comput. Phys. 35, 169 (1980).
9. W.F. van Gunsteren and H.J.C. Berendsen, Mol. Phys. 45, 637 (1982).
10. R.D. Skeel and J.A. Izaguirre, Mol. Phys. 100, 3885 (2002).
11. A. Ricci and G. Ciccotti, Mol. Phys. 101, 1927 (2003).
12. S. Melchionna, J. Chem. Phys. 127, 044108 (2007).
13. G. Bussi and M. Parinello, Phys. Rev. E 75, 056707 (2007).
14. F. Thalmann and J. Farago, J. Chem. Phys. 127, 124109 (2007).
15. B. Mishra and T. Schlick, J. Chem. Phys. 105, 299 (1996).