Multisystem altruistic metadynamics-Well-tempered variant
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22330%2F17%3A43913703" target="_blank" >RIV/60461373:22330/17:43913703 - isvavai.cz</a>
Alternative codes found
RIV/60461373:22340/17:43913703
Result on the web
<a href="http://dx.doi.org/10.1063/1.4978939" target="_blank" >http://dx.doi.org/10.1063/1.4978939</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4978939" target="_blank" >10.1063/1.4978939</a>
Alternative languages
Result language
angličtina
Original language name
Multisystem altruistic metadynamics-Well-tempered variant
Original language description
Metadynamics method has been widely used to enhance sampling in molecular simulations. Its original form suffers two major drawbacks, poor convergence in complex (especially biomolecular) systems and its serial nature. The first drawback has been addressed by introduction of a convergent variant known as well-tempered metadynamics. The second was addressed by introduction of a parallel multisystem metadynamics referred to as altruistic metadynamics. Here, we combine both approaches into well-tempered altruistic metadynamics. We provide mathematical arguments and trial simulations to show that it accurately predicts free energy surfaces. Published by AIP Publishing.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
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>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
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Volume of the periodical
146
Issue of the periodical within the volume
12
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
"125103-i"-"125103-viii"
UT code for WoS article
000397929300072
EID of the result in the Scopus database
2-s2.0-85016401517