Ordinary Diierential Equations of Molecular Dynamics

  title={Ordinary Diierential Equations of Molecular Dynamics},
  author={James Andrew McCammon and B. Montgomery Pettitt},
The ordinary di erential equations of Newtonian dynamics are used in atomic simulations with the method of molecular dynamics. The basic issues are surveyed and standard algorithms are described. Several algorithmic variants are discussed. Some advanced ideas relating to parallel computation are considered. 
Highly Cited
This paper has 36 citations. REVIEW CITATIONS

From This Paper

Topics from this paper.


Publications referenced by this paper.
Showing 1-10 of 20 references

Pettitt, Proteins: A Theoretical Perspec- tive of Dynamics, Structure, and Thermo-dynamics

C. L. Brooks, B.M.M. Karplus
View 6 Excerpts
Highly Influenced

, parallelization of AMBER ' s molecular dynamics module for distributedmemory hypercube computers

S. E. DeBolt, P. A. Kollman, AMBERCUBE
J . Comp . Chem . • 1993

Computational alchemy

T. P. Straatsma, J. A. McCammon
Ann . Rev . Phys . Chem . • 1993

Stochastic Dynamics simulations of the alanine dipeptide using a solvent modi ed potential energy surface

P. E. Smith, B. M. Pettitt, M. Karplus
J . Phys . Chem . • 1993

Moleculardynamics on a distributedmemory multiprocessor

S. L. Lin, J. Mellor-Crummey, B. M. Pettitt, G. N. Phillips
J . Comp . Chem . • 1992

Multiple - timestep methods inmolecular dynamics

D. J. Tildesley W. B. Streett, G. Saville
Mol . Phys . • 1992

Vibrations of Euler-Bernoulli beams with point- wise obstacles, in Advances in Kinetic Theory and Continuum Mechanics, R. Gatig- nol, Soubbaramayer

H. Carlsson, R. Glowinski
View 1 Excerpt

Analysis of the backwardEuler / Langevin method for molecular dynamics

C. S. Peskin
Comm . Pure & Appl . Math . XLIII • 1990

Similar Papers

Loading similar papers…