𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Development of the reaction time accelerating molecular dynamics method for simulation of chemical reaction

✍ Scribed by Hiromitsu Takaba; Shigekazu Hayashi; Huifeng Zhong; Hema Malani; Ai Suzuki; Riadh Sahnoun; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Momoji Kubo; Carlos A. Del Carrpio; Akira Miyamoto

Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
460 KB
Volume
254
Category
Article
ISSN
0169-4332

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Fragment Molecular Orbital method-based
Fragment Molecular Orbital method-based Molecular Dynamics (FMO-MD) as a simulator for chemical reactions in explicit solvation
✍ Yuto Komeiji; Takeshi Ishikawa; Yuji Mochizuki; Hiroshi Yamataka; Tatsuya Nakano πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 510 KB

## Abstract Fragment Molecular Orbital based‐Molecular Dynamics (FMO‐MD, Komeiji et al., Chem Phys Lett 2003, 372, 342) is an __ab initio__ MD method suitable for large molecular systems. Here, FMO‐MD was implemented to conduct full quantum simulations of chemical reactions in explicit solvation. S

Development of MD Engine: High-speed acc
Development of MD Engine: High-speed accelerator with parallel processor design for molecular dynamics simulations
✍ Toyoda, Shinjiro; Miyagawa, Hiroh; Kitamura, Kunihiro; Amisaki, Takashi; Hashimo πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 336 KB πŸ‘ 2 views

computer. The force is calculated with sufficient accuracy for practical MD simulations. The processor also calculates virials simultaneously with forces for use in the calculation of pressure, accommodates periodic boundary conditions, and can be used in Ewald summations. An MD Engine system consis