143
Views
50
CrossRef citations to date
0
Altmetric
Original Articles

A Non-Iterative Matrix Method for Constraint Molecular Dynamics Simulations

, &
Pages 395-405 | Received 01 Feb 1994, Accepted 01 May 1994, Published online: 23 Sep 2006

References

  • Ryckaert , J. P. , Ciccotti , G. and Berendsen , H. J. C. 1977 . Numerical Integration of the Cartesian Equation of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes . J. Comp Phys. , 23 : 327
  • Memon , M. K. , Hockney , R. W. and Mitra , S. K. 1981 . Molecular Dynamics with Constraints . J. Comp. Phys. , 43 : 345
  • Andersen , H. C. 1983 . Rattle: A “Velocity” version of the Shake Algorithm for Molecular Dynamics Calculations . J. Comp. Phys. , 52 : 24
  • Edberg , R. , Evans , D. J. and Morriss , G. P. 1986 . Constrained Molecular Dynamics: Simulations of Liquid Alkanes with a New Algorithm . J. Chem. Phys. , 84 : 6933
  • Baranyai , A. and Evans , D. J. 1990 . New Algorithm for Constrained Dynamics simulation of Liquid Benzene and Naphthalene . Molec. Phys. , 70 : 53
  • Muller-Plathe , F. and Brown , D. 1991 . Multi-colour algorithms in molecular simulation: vectorisation and parallelisation of internal forces and constraints . Comput. Phys. Commun. , 64 : 7
  • Orban , J. and Ryckaert , J. P. 1974 . Methods in Molecular Dynamics , Report on CECAM Workshop (unpublished)
  • Mertz , J. E. , Tobias , D. J. , Brooks , C. L. III and Singh , U. C. 1991 . Vector and Parallel Algorithms for the Molecular Dynamics Simulation of Macromolecules on Shared-Memory Computers . J. Comp. Chem. , 12 : 1270
  • Raine , A. R. C. 1991 . Systolic Loop Methods for Molecular Dynamics Simulation, Generalized for Macro-molecules . Mol. Sim. , 7 : 59
  • Lin , S. L. , Mellor-Crummey , J. , Pettitt , B. M. and Phillips , G. N. Jr. 1992 . Molecular Dynamics on a Distributed-Memory Multiprocessor . J. Comp. Chem. , 13 : 1022
  • van Gunsteren , W. F. and Berendsen , H. J. C. 1988 . A Leap-frog Algorithm for Stochastic Dynamics . Mol. Sim. , 1 : 173
  • van Gunsteren , W. F. and Berendsen , H. J. C. 1987 . GROMOS manual , BIOMOS BV .
  • Picken , S. J. , van Gunsteren , W. F. , van Duijnen , Th. P. and de Jew , W. H. 1989 . A Molecular Dynamics Study of the Nematic Phase of 4-n-pentyl-4′-cyanobiphenyl . Liq. Cryst. , 6 : 357

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.