About: Time-Reversible Always Stable Predictor-Corrector Method for Molecular Dynamics of Polarizable Molecules

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Navrhli jsme vylepšenou metodu pro molekulovou dynamiku polarizovatelných molekul. Metoda používá prediktor, jeden výpočet elektrostatických sil na integrační krok a relaxaci (tlumení). Self-konzistentní řešení je aproximováno s chybou druhého řádu (vzhledem k integračnímu ktroku), časová reverzibilita (zachování energie v dlouhých časech) je (2n-1)-ního řádu, kde n je délka prediktoru. Metoda se snadno implementuje, je přesná a vhodná pro jakýkoliv model polarizovatelnosti. (cs) An improved method for classical molecular dynamics of polarizable molecules is proposed. The method uses a predictor, one evaluation of the electrostatic field per integration step, and relaxation (damping). The self-consistent solution is approximated with error of the second order (with respect to the timestep). The time reversibility (long time energy conservation) error is of the (2n-1)-th order, where $n$ is the predictor length. The method is easy to implement, efficient, accurate, and suitable for any model of polarizability. An improved method for classical molecular dynamics of polarizable molecules is proposed. The method uses a predictor, one evaluation of the electrostatic field per integration step, and relaxation (damping). The self-consistent solution is approximated with error of the second order (with respect to the timestep). The time reversibility (long time energy conservation) error is of the (2n-1)-th order, where $n$ is the predictor length. The method is easy to implement, efficient, accurate, and suitable for any model of polarizability. (en)
Title	Časově reverzibilní vždy stabilní metoda prediktor-korektor pro molekulovou dynamiku polarizovatelných molekul (cs) Time-Reversible Always Stable Predictor-Corrector Method for Molecular Dynamics of Polarizable Molecules Time-Reversible Always Stable Predictor-Corrector Method for Molecular Dynamics of Polarizable Molecules (en)
skos:prefLabel	Časově reverzibilní vždy stabilní metoda prediktor-korektor pro molekulovou dynamiku polarizovatelných molekul (cs) Time-Reversible Always Stable Predictor-Corrector Method for Molecular Dynamics of Polarizable Molecules Time-Reversible Always Stable Predictor-Corrector Method for Molecular Dynamics of Polarizable Molecules (en)
skos:notation	RIV/60461373:22340/04:00011108!RIV/2005/MSM/223405/N
http://linked.open.../vavai/riv/strany	335-342
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(LN00A032)
http://linked.open...iv/cisloPeriodika	3
http://linked.open...vai/riv/dodaniDat	2005
http://linked.open...aciTvurceVysledku	Kolafa, Jiří
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoká škola chemicko-technologická v Praze / Fakulta chemicko-inženýrská
http://linked.open...dnocenehoVysledku	590376
http://linked.open...ai/riv/idVysledku	RIV/60461373:22340/04:00011108
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	always stable predictor-corrector;induced dipole;polarizability;molecular dynamics;time reversibility; (en)
http://linked.open.../riv/klicoveSlovo	always stable predictor-corrector molecular dynamics polarizability induced dipole time reversibility
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[8B694F547FAD]
http://linked.open...i/riv/nazevZdroje	Journal Comput.Chem.
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	1 (xsd:int)
http://linked.open...vavai/riv/projekt	Structure and dynamics of complex molecular systems and biomolecules
http://linked.open...UplatneniVysledku	2004
http://linked.open...v/svazekPeriodika	25
http://linked.open...iv/tvurceVysledku	Kolafa, Jiří
issn	0192-8651
number of pages	8 (xsd:int)
http://localhost/t...ganizacniJednotka	22340

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