Ensemble-Based Approaches Ensure Reliability and Reproducibility.

Shunzhou WanAgastya P BhatiAlexander D WadePeter V Coveney

Published in: Journal of chemical information and modeling (2023)

It is increasingly widely recognized that ensemble-based approaches are required to achieve reliability, accuracy, and precision in molecular dynamics calculations. The purpose of the present article is to address a frequently raised question: what is the optimal way to perform ensemble simulation to calculate quantities of interest?

Keyphrases

molecular dynamics
density functional theory
convolutional neural network
neural network
machine learning
molecular dynamics simulations