Semantic Scholar Open Access 2007 15780 sitasi

Canonical sampling through velocity rescaling.

G. Bussi D. Donadio M. Parrinello

Lihat Sumber DOI

Abstrak

The authors present a new molecular dynamics algorithm for sampling the canonical distribution. In this approach the velocities of all the particles are rescaled by a properly chosen random factor. The algorithm is formally justified and it is shown that, in spite of its stochastic nature, a quantity can still be defined that remains constant during the evolution. In numerical applications this quantity can be used to measure the accuracy of the sampling. The authors illustrate the properties of this new method on Lennard-Jones and TIP4P water models in the solid and liquid phases. Its performance is excellent and largely independent of the thermostat parameter also with regard to the dynamic properties.

Topik & Kata Kunci

Chemistry Physics Medicine Mathematics

Penulis (3)

G. Bussi

D. Donadio

M. Parrinello

Format Sitasi

APA MLA BibTeX

Bussi, G., Donadio, D., Parrinello, M. (2007). Canonical sampling through velocity rescaling.. https://doi.org/10.1063/1.2408420

Akses Cepat

Lihat di Sumber doi.org/10.1063/1.2408420

Informasi Jurnal

Tahun Terbit: 2007
Bahasa: en
Total Sitasi: 15780×
Sumber Database: Semantic Scholar
DOI: 10.1063/1.2408420
Akses: Open Access ✓