1211.3714 (Cheng Zhang et al.)

Multicanonical molecular dynamics by variable-temperature thermostats
and variable-pressure barostats    [PDF]

Cheng Zhang, Michael W. Deem

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.

View original: http://arxiv.org/abs/1211.3714