PLUMED: A portable plugin for free-energy calculations with molecular dynamics.
Massimiliano BonomiDavide BranduardiGiovanni BussiCarlo CamilloniDavide ProvasiPaolo RaiteriDavide DonadioFabrizio MarinelliFabio PietrucciRicardo A. BrogliaMichele ParrinelloPublished in: Comput. Phys. Commun. (2009)
Keyphrases
- free energy
- molecular dynamics
- belief propagation
- high performance computing
- upper bound
- fixed point
- scientific data
- protein folding
- molecular dynamics simulations
- competitive learning
- approximate inference
- fluid flow
- posterior distribution
- message passing
- stereo matching
- graph cuts
- graphical models
- image matching
- markov random field
- lower bound