Free Energy Surface Prediction by Flying Gaussian Method: Multi-System Representation

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22330%2F17%3A43913718" target="_blank" >RIV/60461373:22330/17:43913718 - isvavai.cz</a>
Alternative codes found
RIV/60461373:22340/17:43913718
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jpcb.7b09337" target="_blank" >http://dx.doi.org/10.1021/acs.jpcb.7b09337</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcb.7b09337" target="_blank" >10.1021/acs.jpcb.7b09337</a>

Result language
angličtina
Original language name
Free Energy Surface Prediction by Flying Gaussian Method: Multi-System Representation
Original language description
Flying Gaussian method simulates multiple replicas of the studied system and enhances sampling by disfavoring replicas to simultaneously sample similar states. The bias potential used for this enhancement is highly dynamic when looking at individual replica, which raises concerns about the accuracy of free-energy surfaces predicted by reweighing methods. Here we show that the bias potential can be considered as static when looking at the simulation from a multisystem perspective. We present two equations that can be used to predict the free-energy surface, and we demonstrate their convergence.
Czech name
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Czech description
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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

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

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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