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Canonical numerical methods for molecular dynamics simulations

✍ Scribed by Daniel I. Okunbor; Robert D. Skeel

Publisher
John Wiley and Sons
Year
1994
Tongue
English
Weight
651 KB
Volume
15
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

We consider the application of canonical numerical integrators to molecular dynamics simulations. Computer experiments are done to analyze the relative merits of using canonical integrators against their noncanonical counterparts. These experiments involve the study of the properties of liquid argon utilizing the Lennard-Jones interaction potential. To accomplish this comparative study of canonical and noncanonical integrators, we computed thermodynamic and structural quantities. Our results indicate that noncanonical methods, with one exception, fail miserably to conserve energy and as a consequence give poor estimates of the other quantities. Also, higher-order canonical methods may offer an advantage over the Stormeri Verlet method.

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