Reducing the number of mean-square deviation calculations with floating close structure in metadynamics
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14610%2F17%3A00094853" target="_blank" >RIV/00216224:14610/17:00094853 - isvavai.cz</a>
Alternative codes found
RIV/60461373:22330/17:43913706
Result on the web
<a href="http://aip.scitation.org/doi/abs/10.1063/1.4978296" target="_blank" >http://aip.scitation.org/doi/abs/10.1063/1.4978296</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4978296" target="_blank" >10.1063/1.4978296</a>
Alternative languages
Result language
angličtina
Original language name
Reducing the number of mean-square deviation calculations with floating close structure in metadynamics
Original language description
Metadynamics is an important collective-coordinate-based enhanced sampling simulation method. Its performance depends significantly on the capability of collective coordinates to describe the studied molecular processes. Collective coordinates based on comparison with reference landmark structures can be used to enhance sampling in highly complex systems; however, they may slow down simulations due to high number of structure-structure distance (e.g., mean-square deviation) calculations. Here we introduce an approximation of root-mean-square or mean-square deviation that significantly reduces numbers of computationally expensive operations. We evaluate its accuracy and theoretical performance gain with metadynamics simulations on two molecular systems. 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
10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
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)
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
11
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
„115101:1“-„115101:8“
UT code for WoS article
000397313600032
EID of the result in the Scopus database
2-s2.0-85015630113