i-PI

公開度：3 ★★★
ドキュメント充実度：2 ★★☆

i-PI is a universal force engine interface written in Python, designed to be used together with an ab-initio (or force-field based) evaluation of the interactions between the atoms. This application includes a large number of sophisticated methods such as replica exchange molecular dynamics (REMD) and path integral molecular dynamics (PIMD). Inter-atomic forces can be computed by using external codes such as CP2K, Quantum ESPRESSO and LAMMPS.

基本情報
Last Update:2021/03/05

公式サイト

http://ipi-code.org

ライセンス

dual MIT/GPLv3 licence

利用環境	Python version 2.4 or greater. NumPy should be installed.
開発者	Main Developers Michele Ceriotti, Head of the Laboratory for Computational Science and Modelling (COSMO) at EPFL, Lausanne. Riccardo Petraglia, Scientist at COSMO. Mariana Rossi, Otto Hahn Group leader at Fritz Haber Institute, Berlin. Ondrej Marsalek, Scientist at Stanford University. Venkat Kapil, PhD at COSMO. Joshua More
手法	replica exchange molecular dynamics (REMD) path integral molecular dynamics (PIMD).
関連アプリ	CP2K LAMMPS QUANTUM ESPRESSO
関連キーワード	Path-integral Monte Carlo
文献	Kapil et al., Comp. Phys. Comm. (2018)

基本情報 Last Update:2021/03/05

公式サイト

ライセンス

Main Developers

基本情報
Last Update:2021/03/05