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

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SYSNO ASEP	0366968
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Time-Reversible Velocity Predictors for Verlet Integration with Velocity-Dependent Right-Hand Side
Author(s)	Kolafa, J. (CZ) Lísal, Martin (UCHP-M)_{RID, ORCID, SAI}
Source Title	Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618 Roč. 7, č. 11 (2011), s. 3596-3607
Number of pages	12 s.
Language	eng - English
Country	US - United States
Keywords	molecular dynamics ; nose-hoover thermostat ; verlet integrator
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	GA104/08/0600 GA ČR - Czech Science Foundation (CSF)
CEZ	AV0Z40720504 - UCHP-M (2005-2011)
UT WOS	000296597300016
DOI	10.1021/ct200108g
Annotation	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.
Workplace	Institute of Chemical Process Fundamentals
Contact	Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227
Year of Publishing	2012

Number of the records: 1