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Estimating Free-Energy Surfaces and Their Convergence from Multiple, Independent Static and History-Dependent Biased Molecular-Dynamics Simulations with Mean Force Integration. (2024)

First Author: Bjola A

Attributed to: High Throughput Modelling of Molecular Crystals Out of Equilibrium (ht-MATTER) funded by Horizon Europe Guarantee

Abstract

No abstract provided

Bibliographic Information

Digital Object Identifier: http://dx.doi.org/10.1021/acs.jctc.4c00091

PubMed Identifier: 38913384

Publication URI: http://europepmc.org/abstract/MED/38913384

Type: Journal Article/Review

Volume: 20

Parent Publication: Journal of chemical theory and computation

Issue: 13

ISSN: 1549-9618