Multicanonical molecular dynamics by variable-temperature thermostats and variable-pressure barostats
arXiv:1211.3714 · doi:10.1063/1.4773435
Abstract
Sampling from flat energy or density distributions has proven useful in equilibrating complex systems with large energy barriers. Several thermostats and barostats are presented to sample these flat distributions by molecular dynamics. These methods use a variable temperature or pressure that is updated on the fly in the thermodynamic controller. These methods are illustrated on a Lennard-Jones system and a structure-based model of proteins.
30 pages, 4 figures
References in corpus (7)
- Canonical sampling through velocity-rescaling
- Isothermal-isobaric molecular dynamics using stochastic velocity rescaling
- Enhanced sampling and applications in protein folding in explicit solvent
- Microcanonical Approach to the Simulation of First-Order Phase Transitions
- Simulation via Direct Computation of Partition Functions
- Folding of the Protein Domain hbSBD
- Unbiased estimators for spatial distribution functions of classical fluids