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Additional
Molecular dynamics
English Wikipedia - The Free Encyclopedia
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Molecular dynamics
Molecular
dynamics
(
MD
) is a
computer simulation
method for studying the
physical movements
of
atoms
and
molecules
, and is thus a type of
N-body simulation
. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamical evolution of the system. In the most common version, the
trajectories
of atoms and molecules are determined by
numerically solving
Newton's equations of motion
for a system of interacting particles, where
forces
between the particles and their
potential energies
are calculated using
interatomic potentials
or
molecular mechanics
force fields
. The method was originally developed within the field of theoretical physics in the late 1950s but is applied today mostly in
chemical physics
,
materials science
and the modelling of
biomolecules
.
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