All

What are you looking for?

All
Projects
Results
Organizations

Quick search

  • Projects supported by TA ČR
  • Excellent projects
  • Projects with the highest public support
  • Current projects

Smart search

  • That is how I find a specific +word
  • That is how I leave the -word out of the results
  • “That is how I can find the whole phrase”

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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • 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

  • 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