A correct, reversible Trotter splitting for the evolution operator in molecular dynamics simulations of molecular systems with constraints
Author:
Affiliation:
1. Department of Physics, “Sapienza” Università di Roma, Rome, Italy
2. Istituto per le Applicazioni del Calcolo CNR, Rome, Italy
Funder
European Union
Ministero dell'Università e della Ricerca
Publisher
Informa UK Limited
Link
https://www.tandfonline.com/doi/pdf/10.1080/00268976.2024.2364834
Reference35 articles.
1. Molecular dynamics simulations at constant pressure and/or temperature
2. Crystal Structure and Pair Potentials: A Molecular-Dynamics Study
3. A unified formulation of the constant temperature molecular dynamics methods
4. Canonical dynamics: Equilibrium phase-space distributions
5. Hoover NPT dynamics for systems varying in shape and size
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