𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Generalized-ensemble algorithms for molecular dynamics simulations

✍ Scribed by Itoh, Satoru G.; Okumura, Hisashi; Okamoto, Yuko

Book ID
118049645
Publisher
Taylor and Francis Group
Year
2007
Tongue
English
Weight
949 KB
Volume
33
Category
Article
ISSN
0892-7022

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Generalized-ensemble simulations and clu
Generalized-ensemble simulations and cluster algorithms
✍ M. Weigel 📂 Article 📅 2010 🏛 Elsevier 🌐 English ⚖ 950 KB

The importance-sampling Monte Carlo algorithm appears to be the universally optimal solution to the problem of sampling the state space of statistical mechanical systems according to the relative importance of configurations for the partition function or thermal averages of interest. While this is t

Multibaric–multithermal ensemble molecul
Multibaric–multithermal ensemble molecular dynamics simulations
✍ Hisashi Okumura; Yuko Okamoto 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 924 KB

## Abstract We present new generalized‐ensemble molecular dynamics simulation algorithms, which we refer to as the multibaric–multithermal molecular dynamics. We describe three algorithms based on (1) the Nosé thermostat and the Andersen barostat, (2) the Nosé–Poincaré thermostat and the Andersen b

Efficient parallel algorithms for molecu
Efficient parallel algorithms for molecular dynamics simulations
✍ Ravi Murty; Daniel Okunbor 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 223 KB

The study of many-particle systems has increased signi®cantly over the past decade, because of the increasing number of useful applications it supports. Numerical experiences have shown that the force calculation contributes 90% of the total simulation time. This is an O(N 2 ) algorithm, mainly due