Abstract
Molecular Dynamics and Accelerated Molecular Dynamics Methods - Part 4
Arthur F. Voter
Los Alamos National Laboratory
In this set of lectures, I will present an introduction to the molecular dynamics (MD)
simulation method. Topics will include: the need for MD, interatomic potentials,forces from electronic structure calculations, time and size scale limitations,examples of properties that can be computed with MD, integrators, thermostats, and the accuracy of a trajectory. The last lecture or two will be devoted to accelerated molecular dynamics methods, which allow simulation of much longer time scales
for infrequent event systems.
simulation method. Topics will include: the need for MD, interatomic potentials,forces from electronic structure calculations, time and size scale limitations,examples of properties that can be computed with MD, integrators, thermostats, and the accuracy of a trajectory. The last lecture or two will be devoted to accelerated molecular dynamics methods, which allow simulation of much longer time scales
for infrequent event systems.
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