Local Temperature Measurement in Molecular Dynamics Simulations with Rigid Constraints - Sanderson, Stephen; Tee, Shern R.; Searles, Debra J. (Journal of chemical theory and computation, 2024)
Keywords: Cartesian coordinates; Chemical bonds; Degrees of freedom; Energy; Equipartition theorem; Geometric constraints; Kinetic energy; Molecular dynamics; Numerical integration; Overheating; Simulation; Temperature; Temperature measurement; Thermodynamics