Time-Reversible Velocity Predictors for Verlet Integration with Velocity-Dependent Right-Hand Side

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F11%3A43882860" target="_blank" >RIV/60461373:22340/11:43882860 - isvavai.cz</a>
Alternative codes found
RIV/67985858:_____/11:00366968 RIV/44555601:13440/11:43878487
Result on the web
<a href="http://dx.doi.org/10.1021/ct200108g" target="_blank" >http://dx.doi.org/10.1021/ct200108g</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct200108g" target="_blank" >10.1021/ct200108g</a>

Result language
angličtina
Original language name
Time-Reversible Velocity Predictors for Verlet Integration with Velocity-Dependent Right-Hand Side
Original language description
Time-reversible velocity predictors (TRVPs) with increasing orders of the time-reversibility error are developed to be used with the Verlet integrator for equations of motion with the right-hand side depending on velocities. The method performs outside apossible SHAKE algorithm to constrain bond lengths and does not require repeated SHAKE iterations nor RATTLE. We have tested the TRVPs with the Nose-Hoover thermostat on four model systems (coupled harmonic and anharmonic oscillators, liquid argon, SPC/E water, and a small peptide), comparing them to the Gear integrator with the Lagrangian formulation of constraint dynamics, the Martyna, Tuckerman, Tobias, and Klein (MTTK) method, and the velocity iteration method. The TRVP method performs similarly tothe iteration method. In addition, we discuss three methodology improvements: (i) We tested several formulas for the kinetic energy compatible with the Verlet/SHAKE algorithm and found that the leapfrog velocities are usually the best; (
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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