i-PI

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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.

Information
Last Update:2021/03/05

Official site

http://ipi-code.org

License

dual MIT/GPLv3 licence

Availability	Python version 2.4 or greater. NumPy should be installed.
Core Developers	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
Methodology	replica exchange molecular dynamics (REMD) path integral molecular dynamics (PIMD).
Related App	CP2K LAMMPS QUANTUM ESPRESSO
Related keywords	Path-integral Monte Carlo
Document	Kapil et al., Comp. Phys. Comm. (2018)

Information Last Update:2021/03/05

Official site

License

Main Developers

Information
Last Update:2021/03/05