Reformulation of Ensemble Averages via Coordinate Mapping-Reference-Cited by-同舟云学术

Reformulation of Ensemble Averages via Coordinate Mapping

Published:2016-03-07 Issue:4 Volume:12 Page:1491-1498
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Schultz Andrew J.¹,Moustafa Sabry G.¹,Lin Weisong¹,Weinstein Steven J.²,Kofke David A.¹

Affiliation:

1. Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260-4200, United States

2. Department of Chemical Engineering, Rochester Institute of Technology, Rochester, New York 14623, United States

Funder

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00018

Reference16 articles.

1. Very fast averaging of thermal properties of crystals by molecular simulation

2. Targeted free energy perturbation

3. Free energy methods in molecular simulation

4. Efficient calculation of temperature dependence of solid-phase free energies by overlap sampling coupled with harmonically targeted perturbation

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