Real cost of speed: the effect of a time-saving multiple-time-stepping algorithm on the accuracy of molecular dynamics simulations

Reisser, Sabine, Poger, David, Stroet, Martin and Mark, Alan E. (2017) Real cost of speed: the effect of a time-saving multiple-time-stepping algorithm on the accuracy of molecular dynamics simulations. Journal of Chemical Theory and Computation, 13 6: 2367-2372. doi:10.1021/acs.jctc.7b00178


Author Reisser, Sabine
Poger, David
Stroet, Martin
Mark, Alan E.
Title Real cost of speed: the effect of a time-saving multiple-time-stepping algorithm on the accuracy of molecular dynamics simulations
Journal name Journal of Chemical Theory and Computation   Check publisher's open access policy
ISSN 1549-9626
1549-9618
Publication date 2017-06-13
Year available 2017
Sub-type Article (original research)
DOI 10.1021/acs.jctc.7b00178
Open Access Status Not yet assessed
Volume 13
Issue 6
Start page 2367
End page 2372
Total pages 6
Place of publication Washington, DC, United States
Publisher American Chemical Society
Language eng
Subject 1706 Computer Science Applications
1606 Physical and Theoretical Chemistry
Abstract To enhance efficiency in molecular dynamics simulations, forces that vary slowly are often evaluated less often than those that vary rapidly. We show that the multiple-time-step algorithm implemented in recent versions of GROMACS results in significant differences in the collective properties of a system under conditions where the system was previously stable. The implications of changing the simulation algorithm without assessment of potential artifacts on the parametrization and transferability of effective force fields are discussed.
Keyword Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
Q-Index Code C1
Q-Index Status Provisional Code
Grant ID APP1044327
DP160103414
m39
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: HERDC Pre-Audit
School of Chemistry and Molecular Biosciences
Institute for Molecular Bioscience - Publications
 
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