Chemistry Reference
In-Depth Information
(2)
The first four terms represent bonded interactions, that is, bond stretching
U
bond
,
bond-angle bend
U
angle
, dihedral angle torsion
U
torsion
and inversion
interaction.
U
inversion
.Vander Waals energy
U
vdw
and electrostatic energy
U
electrostatic
are
nonbonded interactions. In the equation,are the positions of the atoms or
particles specifically involved in a given interaction;,, and illustrate the
total numbers of interactions in the simulated system;
,,
and presented
an individual interaction each of them. There are many algorithms like
varlet
,
velocity varle
t,
leap-frog
and
Beeman
, for integrating the equation
of motion, all of them using finite difference methods, and assume that the
atomic position, velocities and accelerations can be approximated by a
Taylor series expansion
:
(3)
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