CPMD

Parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

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Topics

Molecular dynamics Computational chemistry

Collections

BioExcel

Details

Maturity:: Mature
Cost:: Free of charge (with restrictions)
Tool Type:: command-line tool, workflow
Operating Systems:: Linux
Programming Languages:: Fortran
Added:: 10/3/2016
Last Updated:: 3/24/2022

Operations

Protein property calculation

Publications

Andreoni W, Curioni A. New advances in chemistry and materials science with CPMD and parallel computing. Parallel Computing. 2000;26(7-8):819-842. doi:10.1016/s0167-8191(00)00014-4.

DOI: 10.1016/S0167-8191(00)00014-4

Documentation

General', 'Training material

http://cpmd.org/documentation

User manual

http://cpmd.org/downloadable-files/no-authentication/manual_v4_0_1.pdf

User manual

http://cpmd.org/documentation/cpmd-html-manual

HTML version of manual.

Training material

http://cpmd.org/cpmd-tutorial

Tutorial material

Downloads

VM image
http://www.fz-juelich.de/ias/jsc/EN/Expertise/Support/Software/Chemistry/CPMD.html

Links

Mailing list

http://cpmd.org/documentation/mailing-list

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