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Simulating a flexible water model as rigid: Best practices and lessons learned

Two ways to create rigid versions of flexible models are explored. The rigid model can assume the Model’s Geometry (MG) as if the molecule is not interacting with any other molecules or the ensemble averaged geometry (EG) under a particular thermodynamic condition. Although the MG model is more stra...

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Autores principales: Weldon, Raymond, Wang, Feng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: AIP Publishing LLC 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10076064/
https://www.ncbi.nlm.nih.gov/pubmed/37031157
http://dx.doi.org/10.1063/5.0143836
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author Weldon, Raymond
Wang, Feng
author_facet Weldon, Raymond
Wang, Feng
author_sort Weldon, Raymond
collection PubMed
description Two ways to create rigid versions of flexible models are explored. The rigid model can assume the Model’s Geometry (MG) as if the molecule is not interacting with any other molecules or the ensemble averaged geometry (EG) under a particular thermodynamic condition. Although the MG model is more straightforward to create, it leads to relatively poor performance. The EG model behaves similarly to the corresponding flexible model (the FL model) and, in some cases, agrees even better with experiments. While the difference between the EG and the FL models is mostly a result of flexibility, the MG and EG models have different dipole moments as a result of an effective induction in the condensed phase. For the three water models studied, the property that shows the most difference is the temperature dependence of density. The MG version of the water model by adaptive force matching for ice and liquid does not possess a temperature of maximum density, which is attributed to a downshift of the putative liquid–liquid phase transition line, leading to the hypothesized second critical point of liquid water to manifest at negative pressure. A new three-phase coexistence method for determining the melting temperature of ice is also presented.
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spelling pubmed-100760642023-04-06 Simulating a flexible water model as rigid: Best practices and lessons learned Weldon, Raymond Wang, Feng J Chem Phys ARTICLES Two ways to create rigid versions of flexible models are explored. The rigid model can assume the Model’s Geometry (MG) as if the molecule is not interacting with any other molecules or the ensemble averaged geometry (EG) under a particular thermodynamic condition. Although the MG model is more straightforward to create, it leads to relatively poor performance. The EG model behaves similarly to the corresponding flexible model (the FL model) and, in some cases, agrees even better with experiments. While the difference between the EG and the FL models is mostly a result of flexibility, the MG and EG models have different dipole moments as a result of an effective induction in the condensed phase. For the three water models studied, the property that shows the most difference is the temperature dependence of density. The MG version of the water model by adaptive force matching for ice and liquid does not possess a temperature of maximum density, which is attributed to a downshift of the putative liquid–liquid phase transition line, leading to the hypothesized second critical point of liquid water to manifest at negative pressure. A new three-phase coexistence method for determining the melting temperature of ice is also presented. AIP Publishing LLC 2023-04-07 2023-04-03 /pmc/articles/PMC10076064/ /pubmed/37031157 http://dx.doi.org/10.1063/5.0143836 Text en © 2023 Author(s). https://creativecommons.org/licenses/by/4.0/All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) ).
spellingShingle ARTICLES
Weldon, Raymond
Wang, Feng
Simulating a flexible water model as rigid: Best practices and lessons learned
title Simulating a flexible water model as rigid: Best practices and lessons learned
title_full Simulating a flexible water model as rigid: Best practices and lessons learned
title_fullStr Simulating a flexible water model as rigid: Best practices and lessons learned
title_full_unstemmed Simulating a flexible water model as rigid: Best practices and lessons learned
title_short Simulating a flexible water model as rigid: Best practices and lessons learned
title_sort simulating a flexible water model as rigid: best practices and lessons learned
topic ARTICLES
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10076064/
https://www.ncbi.nlm.nih.gov/pubmed/37031157
http://dx.doi.org/10.1063/5.0143836
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