Abstract
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 cutoff frequency ωc. Vibrational modes with frequencies below ωc will be fully excited (receive a mean energy of kT per mode), while modes with frequencies greater than ωc will be effectively frozen by the method. By setting ωc = kT/h, one can obtain reasonable agreement with the quantum‐mechanical energy distribution among the various modes, despite the classical character of the computation.
Original language | English (US) |
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Pages (from-to) | 1001-1031 |
Number of pages | 31 |
Journal | Communications on Pure and Applied Mathematics |
Volume | 42 |
Issue number | 7 |
DOIs | |
State | Published - Oct 1989 |
ASJC Scopus subject areas
- General Mathematics
- Applied Mathematics