Multicanonical molecular dynamics by variable-temperature thermostats and variable-pressure barostats

Multicanonical molecular dynamics by variable-temperature thermostats and variable-pressure barostats.

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...

Reduced Variable Molecular Dynamics

This article describes an extension to previously developed constraint techniques. These enhanced constraint methods will enable the study of large computational chemistry problems that cannot be easily handled with current constrained molecular dynamics (MD) methods. These methods are based on an O( N solution to the constrained equations of motion. The benefits of this approach are that (1) t...

Correspondence between configurational temperature and molecular kinetic temperature thermostats

Molecular dynamics at constant temperature and pressure.

approved: enri J.F. Jansen Molecular dynamics is a technique in which the trajectories of a group of particles are calculated as a function of time by integrating the equations of motion. In this thesis we study the use of molecular dynamics for atoms in a crystal. A model is introduced which describes interactions of a physical system with an external heat reservoir in molecular dynamics simul...

Refinement of Comparative-Modeling Structures by Multicanonical Molecular Dynamics