Novel Gear-like predictor–corrector integration methods for molecular dynamics

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Novel Gear-like predictor–corrector integration methods for molecular dynamics

Popis výsledku v původním jazyce

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 &amp; Francis Group.

Název v anglickém jazyce

Novel Gear-like predictor–corrector integration methods for molecular dynamics

Popis výsledku anglicky

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 &amp; Francis Group.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA18-16577S" target="_blank" >GA18-16577S: Kapky, led a aerosoly in silico: kombinace ab initio a klasických postupů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Molecular Physics

ISSN

0026-8976

e-ISSN

—

Svazek periodika

118

Číslo periodika v rámci svazku

9-10

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

"e1674937"

Kód UT WoS článku

000552093100003

EID výsledku v databázi Scopus

2-s2.0-85074006692