✦ LIBER ✦

On velocity scaling in molecular dynamics simulations

✍ Scribed by Kersti Hermansson; George C. Lie; Enrico Clementi

Publisher: John Wiley and Sons
Year: 1988
Tongue: English
Weight: 345 KB
Volume: 9
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540090303

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✦ Synopsis

The effect of scaling the molecular velocities to a fixed total energy in molecular dynamics simulations within the (N,V,E) ensemble has been investigated. The effect of using different time steps is also discussed. It is found that, even for small time steps, velocity scaling has a substantial influence on the resulting molecular trajectories, velocities, and forces. Furthermore, velocity rescaling and larger time step seem to have an additive effect on the calculated trajectories, but not on the average thermodynamic properties, such as temperature, pressure, and energy.

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