Novel Gear-like predictor–corrector integration methods for molecular dynamics
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F20%3A43921515" target="_blank" >RIV/60461373:22340/20:43921515 - isvavai.cz</a>
Result on the web
<a href="https://www.tandfonline.com/doi/epub/10.1080/00268976.2019.1674937?needAccess=true" target="_blank" >https://www.tandfonline.com/doi/epub/10.1080/00268976.2019.1674937?needAccess=true</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/00268976.2019.1674937" target="_blank" >10.1080/00268976.2019.1674937</a>
Alternative languages
Result language
angličtina
Original language name
Novel Gear-like predictor–corrector integration methods for molecular dynamics
Original language description
A new class of predictor–corrector integration methods intended for molecular dynamics simulation is presented. The methods are derived from the original Gear methods by analysing the numerical solution of the harmonic oscillator. The corrector coefficients are chosen to improve the time-reversibility while keeping maximum stability. Tests performed on systems with forces not dependent on velocities (classical two-body problem and three simple atomistic systems) show good energy conservation and reduced deviations of measured quantities in comparison with the Verlet method. As regards the systems with velocity-dependent right-hand sides, a moderate improvement is found for the Nosé–Hoover thermostat but no improvement for fixed bonds constrained by the general constraint dynamics based on Lagrange multipliers. © 2019, © 2019 Informa UK Limited, trading as Taylor & Francis Group.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA18-16577S" target="_blank" >GA18-16577S: Droplets, ice and aerosols in silico: Combining ab initio and classical approaches</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Molecular Physics
ISSN
0026-8976
e-ISSN
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Volume of the periodical
118
Issue of the periodical within the volume
9-10
Country of publishing house
GB - UNITED KINGDOM
Number of pages
10
Pages from-to
"e1674937"
UT code for WoS article
000552093100003
EID of the result in the Scopus database
2-s2.0-85074006692