Molecular Dynamics by the Backward-Euler Method
This paper introduces a new computational method for molecular dynamics.
The method combines the Backward-Euler scheme for the solution of stiff
differential equations with a Langevin-equation approach to the establishment
of thermal equilibrium. The method allows the user to choose a cutoof frequency c.
Vibrational modes with frequencies below c
will be fully excited (receive a mean energy of kT per mode), while modes
with frequencies greater than c
will be effectively frozen by the method. By setting c=kT/,
one can obtain reasonable agreement with the quantum-mechanical energy
distribution among the various modes, despite the classical character of
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