New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves.

Molecular Dynamics Simulation Monte Carlo Method Reproducibility of Results Software Thermodynamics

Journal

Journal of chemical information and modeling
ISSN: 1549-960X
Titre abrégé: J Chem Inf Model
Pays: United States
ID NLM: 101230060

Informations de publication

Date de publication:
23 08 2021
Historique:
pubmed: 13 8 2021
medline: 21 10 2021
entrez: 12 8 2021
Statut: ppublish

Résumé

We present several new major features added to the Monte Carlo (MC) simulation code Brick-CFCMC for phase- and reaction equilibria calculations (https://gitlab.com/ETh_TU_Delft/Brick-CFCMC). The first one is thermodynamic integration for the computation of excess chemical potentials (μ

Identifiants

DOI: 10.1021/acs.jcim.1c00652 PMID: 34383501 PMC: PMC8385706
pubmed: 34383501
doi: 10.1021/acs.jcim.1c00652
pmc: PMC8385706
doi:

Types de publication

Journal Article Research Support, Non-U.S. Gov't

Langues

eng

Sous-ensembles de citation

IM

Pagination

3752-3757

Références

Phys Rev Lett. 2001 Mar 5;86(10):2050-3
pubmed: 11289852
J Chem Eng Data. 2018 Apr 12;63(4):1096-1102
pubmed: 30258248
J Chem Phys. 2020 Jul 14;153(2):024501
pubmed: 32668951
J Phys Chem B. 2008 Jul 31;112(30):9020-41
pubmed: 18593145
J Chem Theory Comput. 2017 Sep 12;13(9):4452-4466
pubmed: 28737933
J Chem Inf Model. 2020 Jun 22;60(6):2678-2682
pubmed: 32275829
J Phys Chem B. 2019 Dec 26;123(51):11014-11025
pubmed: 31794220
J Chem Phys. 2016 Mar 28;144(12):124504
pubmed: 27036458
Phys Chem Chem Phys. 2012 Nov 21;14(43):14966-81
pubmed: 23037951
J Chem Phys. 2015 Jan 28;142(4):044507
pubmed: 25637995
J Chem Phys. 2008 Sep 28;129(12):124105
pubmed: 19045004
J Chem Theory Comput. 2019 Jan 8;15(1):572-583
pubmed: 30418767
J Chem Phys. 2006 Jun 21;124(23):234104
pubmed: 16821904
J Chem Phys. 2011 Jul 21;135(3):034114
pubmed: 21786994
J Phys Chem B. 2013 Sep 5;117(35):10250-60
pubmed: 23915257
J Chem Eng Data. 2021 Jan 14;66(1):524-534
pubmed: 33487733
J Chem Theory Comput. 2007 Jul;3(4):1451-63
pubmed: 26633216
J Chem Eng Data. 2021 May 13;66(5):2071-2087
pubmed: 34054140
J Comput Chem. 2008 Nov 30;29(15):2520-30
pubmed: 18478586
J Chem Theory Comput. 2011 Feb 8;7(2):269-79
pubmed: 26596150
J Chem Phys. 2007 Jun 14;126(22):224106
pubmed: 17581043

Auteurs

H Mert Polat (HM)

CCUS and Acid Gas Entity, Liquefied Natural Gas Department, Exploration Production, TotalEnergies S.E., 92078 Paris, France.
Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, Delft 2628CB, The Netherlands.
CTP - Centre of Thermodynamics of Processes, Mines ParisTech, PSL University, 35 rue Saint Honoré, 77305 Fontainebleau, France.

Hirad S Salehi (HS)

Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, Delft 2628CB, The Netherlands.

Remco Hens (R)

Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, Delft 2628CB, The Netherlands.

Dominika O Wasik (DO)

Materials Simulation and Modelling, Department of Applied Physics, Eindhoven University of Technology, 5600MB Eindhoven, The Netherlands.

Ahmadreza Rahbari (A)

Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, Delft 2628CB, The Netherlands.
ORCID: 0000-0002-6474-3028

Frédérick de Meyer (F)

CCUS and Acid Gas Entity, Liquefied Natural Gas Department, Exploration Production, TotalEnergies S.E., 92078 Paris, France.
CTP - Centre of Thermodynamics of Processes, Mines ParisTech, PSL University, 35 rue Saint Honoré, 77305 Fontainebleau, France.

Céline Houriez (C)

CTP - Centre of Thermodynamics of Processes, Mines ParisTech, PSL University, 35 rue Saint Honoré, 77305 Fontainebleau, France.

Christophe Coquelet (C)

CTP - Centre of Thermodynamics of Processes, Mines ParisTech, PSL University, 35 rue Saint Honoré, 77305 Fontainebleau, France.
ORCID: 0000-0001-6382-673X

Sofia Calero (S)

Materials Simulation and Modelling, Department of Applied Physics, Eindhoven University of Technology, 5600MB Eindhoven, The Netherlands.
Department of Physical, Chemical and Natural Systems, Universidad Pablo de Olavide, Ctra. Utrera Km. 1, Seville ES-41013, Spain.
ORCID: 0000-0001-9535-057X

David Dubbeldam (D)

Van't Hoff Institute for Molecular Sciences, University of Amsterdam, 1098XH Amsterdam, The Netherlands.
ORCID: 0000-0002-4382-1509

Othonas A Moultos (OA)

Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, Delft 2628CB, The Netherlands.
ORCID: 0000-0001-7477-9684

Thijs J H Vlugt (TJH)

Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, Delft 2628CB, The Netherlands.
ORCID: 0000-0003-3059-8712

Articles similaires

Selecting optimal software code descriptors-The case of Java.

Yegor Bugayenko, Zamira Kholmatova, Artem Kruglov et al.
1.00
Software Algorithms Programming Languages

Atomic view of photosynthetic metabolite permeability pathways and confinement in synthetic carboxysome shells.

Daipayan Sarkar, Christopher Maffeo, Markus Sutter et al.
1.00
Photosynthesis Ribulose-Bisphosphate Carboxylase Carbon Dioxide Molecular Dynamics Simulation Cyanobacteria

Relative victimization scale: initial development and retrospective reports of the impact on mental health.

Hacer Belen
1.00
Humans Male Crime Victims Female Bullying

Exploring blood-brain barrier passage using atomic weighted vector and machine learning.

Yoan Martínez-López, Paulina Phoobane, Yanaima Jauriga et al.
1.00
Blood-Brain Barrier Machine Learning Humans Support Vector Machine Software

Classifications MeSH

questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › New Features of the Open Source Monte Carlo...
questionsmedicales.fr › Environnement et santé publique › Santé publique › Méthodes épidémiologiques › Statistiques comme sujet › Méthode de Monte Carlo › New Features of the Open Source Monte Carlo...
questionsmedicales.fr › Environnement et santé publique › Santé publique › Méthodes épidémiologiques › Méthodologie en recherche épidémiologique › Reproductibilité des résultats › New Features of the Open Source Monte Carlo...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Logiciel › New Features of the Open Source Monte Carlo...
questionsmedicales.fr › Phénomènes physiques › Thermodynamique › New Features of the Open Source Monte Carlo...