Ordinary differential equations of molecular dynamics

J. A. McCammon; B. M. Pettitt; L. R. Scott

doi:10.1016/0898-1221(94)00199-5

Ordinary differential equations of molecular dynamics

J. A. McCammon, B. M. Pettitt, L. R. Scott

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

The ordinary differential 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.

Original language	English (US)
Pages (from-to)	319-326
Number of pages	8
Journal	Computers and Mathematics with Applications
Volume	28
Issue number	10-12
DOIs	https://doi.org/10.1016/0898-1221(94)00199-5
State	Published - 1994
Externally published	Yes

Keywords

Atomic simulations
Molecular dynamics
Parallel computation

ASJC Scopus subject areas

Applied Mathematics
Computational Mathematics
Modeling and Simulation

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10.1016/0898-1221(94)00199-5

Cite this

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title = "Ordinary differential equations of molecular dynamics",

abstract = "The ordinary differential 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.",

keywords = "Atomic simulations, Molecular dynamics, Parallel computation",

author = "McCammon, {J. A.} and Pettitt, {B. M.} and Scott, {L. R.}",

note = "Funding Information: We acknowledge generous support from the National Science Foundation (NSF), award numbers ASC-9217374 (which includes funds from DARPA) and MCB-9202918, the NSF Supercomputer Centers, the Robert A. Welch Foundation, the Texas Coordinating Board, and the Alfred P. Sloan Foundation.",

year = "1994",

doi = "10.1016/0898-1221(94)00199-5",

language = "English (US)",

volume = "28",

pages = "319--326",

journal = "Computers and Mathematics with Applications",

issn = "0898-1221",

publisher = "Elsevier Ltd",

number = "10-12",

}

TY - JOUR

T1 - Ordinary differential equations of molecular dynamics

AU - McCammon, J. A.

AU - Pettitt, B. M.

AU - Scott, L. R.

N1 - Funding Information: We acknowledge generous support from the National Science Foundation (NSF), award numbers ASC-9217374 (which includes funds from DARPA) and MCB-9202918, the NSF Supercomputer Centers, the Robert A. Welch Foundation, the Texas Coordinating Board, and the Alfred P. Sloan Foundation.

PY - 1994

Y1 - 1994

N2 - The ordinary differential 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.

AB - The ordinary differential 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.

KW - Atomic simulations

KW - Molecular dynamics

KW - Parallel computation

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U2 - 10.1016/0898-1221(94)00199-5

DO - 10.1016/0898-1221(94)00199-5

M3 - Article

AN - SCOPUS:0006638617

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EP - 326

JO - Computers and Mathematics with Applications

JF - Computers and Mathematics with Applications

IS - 10-12

ER -

Ordinary differential equations of molecular dynamics

Abstract

Keywords

ASJC Scopus subject areas

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