An ergodic sampling scheme for constrained Hamiltonian systems with applications to molecular dynamics

DOI10.1007/s10955-007-9470-2zbMath1214.82063MaRDI QIDQ2482261

Carsten Hartmann

Publication date: 16 April 2008

Published in: Journal of Statistical Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10955-007-9470-2

zbMATH Keywords

canonical ensemble; holonomic constraints; molecular dynamics; free energy calculation; hybrid Monte-Carlo

Mathematics Subject Classification ID

82C21: Dynamic continuum models (systems of particles, etc.) in time-dependent statistical mechanics

Uses Software

• Gromacs
• Metamacs