Efficient Round-Trip Time Optimization for Replica-Exchange Enveloping Distribution Sampling (RE-EDS)
Author:
Affiliation:
1. Laboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland
Funder
Eidgen?ssische Technische Hochschule Z?rich
Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00286
Reference41 articles.
1. Free Energy Calculations
2. Basic ingredients of free energy calculations: A review
3. Statistical Mechanics of Fluid Mixtures
4. High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases
5. Lead optimization mapper: automating free energy calculations for lead optimization
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