Computing committors in collective variables via Mahalanobis diffusion maps

DOI10.1016/j.acha.2023.01.001OpenAlexW3195725226MaRDI QIDQ2689136

Luke Evans, Maria Kourkina Cameron, Pratyush Tiwary

Publication date: 9 March 2023

Published in: Applied and Computational Harmonic Analysis (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/2108.08979

zbMATH Keywords

anisotropic diffusioncollective variablesLennard-Jonesdiffusion mapcommittorAlanine dipeptide

Mathematics Subject Classification ID

Biology and other natural sciences (92-XX) Statistical mechanics, structure of matter (82-XX)

Related Items (1)

Optimal control for sampling the transition path process and estimating rates

Uses Software

• Gromacs
• AMINO

Cites Work

• Unnamed Item
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