Novel barostat implementation for molecular dynamics

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F24%3A43929030" target="_blank" >RIV/60461373:22340/24:43929030 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1063/5.0193281" target="_blank" >https://doi.org/10.1063/5.0193281</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/5.0193281" target="_blank" >10.1063/5.0193281</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Novel barostat implementation for molecular dynamics

Popis výsledku v původním jazyce

We propose a novel implementation of the extended-dynamics equations for isothermal-isobaric ensemble in molecular dynamics, as the Martyna-Tobias-Klein thermostat and barostat. This method is suitable for systems with constraints and the Verlet-family integrators. Instead of iterations or the Trotter-expansion-based methods, both velocities and box sizes (scaling of bond lengths) are predicted. The algorithm begins with force calculation, requiring neither quarter nor half time steps, and necessitating iterations only inside SHAKE. Several tests demonstrate that the quality is comparable to other implementations. It is found that the formula relating the extended barostat mass to the characteristic time of volume fluctuations is inaccurate for condensed systems, which has consequences for the parameter setup. Emphasis is also put on the verification of the precise isothermal-isobaric ensemble and finite-size effects. © 2024 Author(s).

Název v anglickém jazyce

Novel barostat implementation for molecular dynamics

Popis výsledku anglicky

We propose a novel implementation of the extended-dynamics equations for isothermal-isobaric ensemble in molecular dynamics, as the Martyna-Tobias-Klein thermostat and barostat. This method is suitable for systems with constraints and the Verlet-family integrators. Instead of iterations or the Trotter-expansion-based methods, both velocities and box sizes (scaling of bond lengths) are predicted. The algorithm begins with force calculation, requiring neither quarter nor half time steps, and necessitating iterations only inside SHAKE. Several tests demonstrate that the quality is comparable to other implementations. It is found that the formula relating the extended barostat mass to the characteristic time of volume fluctuations is inaccurate for condensed systems, which has consequences for the parameter setup. Emphasis is also put on the verification of the precise isothermal-isobaric ensemble and finite-size effects. © 2024 Author(s).

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GX21-26601X" target="_blank" >GX21-26601X: Zkoumání a transformace hmoty elektrony v kapalných mikrotryskách</a><br>

Návaznosti

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

Rok uplatnění

2024

Kód důvěrnosti údajů

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

Název periodika

JOURNAL OF CHEMICAL PHYSICS

ISSN

0021-9606

e-ISSN

1089-7690

Svazek periodika

160

Číslo periodika v rámci svazku

18

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

13

Strana od-do

—

Kód UT WoS článku

001222371200005

EID výsledku v databázi Scopus

2-s2.0-85192705767