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i-PI

  • Openness:3 ★★★
  • Document quality: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.

Information
Last Update:2024/12/10

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 and Coordinators

  • Michele Ceriotti, Head of the Laboratory for Computational Science and Modelling (COSMO) at EPFL, Lausanne.
  • Mariana Rossi, Lise Meitner Independent Group Leader at the MPI for the Structure and Dynamics of Matter, Hamburg.
  • Venkat Kapil, Oppenheimer Research Fellow, University of Cambridge, UK; Sydney Harvey Junior Research Fellow, Churchill College.
  • Yair Litman, Walter Benjamin DFG fellow at Yusuf Hamied Department of Chemistry, University of Cambridge.

https://ipi-code.org/about/developers/
Methodology
  • replica exchange molecular dynamics (REMD)
  • path integral molecular dynamics (PIMD).
Related App
Related keywords
Document

Kapil et al., Comp. Phys. Comm. (2018)
Litman et al., J. Chem. Phys. 161, 062504 (2024)
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