Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling-Reference-Cited by-同舟云学术

Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling

Published:2020-01-30 Issue:3 Volume:16 Page:1757-1767
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Rahbari Ahmadreza¹^ORCID,Hens Remco¹,Moultos Othonas A.¹^ORCID,Dubbeldam David²^ORCID,Vlugt Thijs J. H.¹^ORCID

Affiliation:

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

2. Van’t Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands

Funder

Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b01097

Reference73 articles.

1. Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble

2. Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble

3. New approach to Monte Carlo calculation of the free energy: Method of expanded ensembles

4. Some Topics in the Theory of Fluids

5. The overlapping distribution method to compute chemical potentials of chain molecules

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