https://github.com/insilichem/tangram_qmsetup

QM and QM/MM calculations setup for UCSF Chimera
https://github.com/insilichem/tangram_qmsetup

graphical-interface quantum-chemistry ucsf-chimera

Last synced: 11 days ago
JSON representation

QM and QM/MM calculations setup for UCSF Chimera

• Host: GitHub
• URL: https://github.com/insilichem/tangram_qmsetup
• Owner: insilichem
• Created: 2017-11-03T16:59:17.000Z (about 7 years ago)
• Default Branch: master
• Last Pushed: 2020-12-03T16:12:22.000Z (about 4 years ago)
• Last Synced: 2024-11-10T16:46:19.628Z (2 months ago)
• Topics: graphical-interface, quantum-chemistry, ucsf-chimera
• Language: Python
• Homepage: http://tangram-suite.readthedocs.io/en/latest/tangram_qmsetup.html
• Size: 5.25 MB
• Stars: 1
• Watchers: 3
• Forks: 1
• Open Issues: 3
• Metadata Files:
  • Readme: README.md

Awesome Lists containing this project

README

        
# Tangram QMSetup

A Chimera GUI extension to create Gaussian input files.

# License

A fork of [`ebsel`](https://github.com/mattbernst/ebsel) is distributed with QMSetup, which in turn uses data from [BSE](https://bse.pnl.gov/bse/portal).

    The Role of Databases in Support of Computational Chemistry Calculations

    --Feller, D.; J. Comp. Chem., 17(13), 1571-1586, 1996.

    Basis Set Exchange: A Community Database for Computational Sciences

    --Schuchardt, K.L., Didier, B.T., Elsethagen, T., Sun, L., Gurumoorthi, V., Chase, J., Li, J., and Windus ; T.L. J. Chem. Inf. Model., 47(3), 1045-1052, 2007, doi:10.1021/ci600510j.