Software supporting NWChem
From NWChem
(Difference between revisions)
(→User interface software supporting NWChem) |
(→User interface software) |
||
| Line 1: | Line 1: | ||
== User interface software == | == User interface software == | ||
| - | * '''ECCE''' Extensible Computational Chemistry Environment http://ecce.emsl.pnl.gov/ | + | * '''ECCE''' Extensible Computational Chemistry Environment http://ecce.emsl.pnl.gov/ |
* '''EMSL Arrows''' Evolution of Chemical and Materials Computation https://arrows.pnnl.gov/ | * '''EMSL Arrows''' Evolution of Chemical and Materials Computation https://arrows.pnnl.gov/ | ||
* '''Avogadro''' reads cube files, generates NWChem input files, analyzes output files (including frequencies) http://avogadro.cc | * '''Avogadro''' reads cube files, generates NWChem input files, analyzes output files (including frequencies) http://avogadro.cc | ||
Revision as of 18:33, 16 November 2016
User interface software
- ECCE Extensible Computational Chemistry Environment http://ecce.emsl.pnl.gov/
- EMSL Arrows Evolution of Chemical and Materials Computation https://arrows.pnnl.gov/
- Avogadro reads cube files, generates NWChem input files, analyzes output files (including frequencies) http://avogadro.cc
- WebMO World Wide Web-based interface to computational chemistry packages https://www.webmo.net/
- Jmol analyzes output and cube files http://wiki.jmol.org/index.php/NWChem
- Scienomics MAPS platform has a NWChem Plugin that will allow users to easily create NWChem input files. Since MAPS platform also has complex builders available, users can create complex models and then submit NWChem simulations to HPCs. MAPS also allows easy analysis of NWChem output files http://www.scienomics.com/software/
- CULGI computational platform https://culgi.com/article/culgi-90-embedded-molecular-database
- KiSThelP predicts thermodynamic properties and rate constants from NWChem results http://kisthelp.univ-reims.fr/
- Chemcraft http://www.chemcraftprog.com
- ASE https://wiki.fysik.dtu.dk/ase
- Ascalaph http://www.biomolecular-modeling.com/Ascalaph/index.html
- Molecular Design Toolkit http://bionano.autodesk.com/MolecularDesignToolkit/
- MoCalc2012 http://mocalc2012.sourceforge.net/
- Chemissian http://www.chemissian.com/
Codes performing post-processing on NWChem wavefunctions
- Fiesta http://perso.neel.cnrs.fr/xavier.blase/fiesta/
- JANPA performs Natural Population Analysis http://janpa.sf.net
- CamCASP Cambridge package for Calculation of Anisotropic Site Properties http://www-stone.ch.cam.ac.uk/programs/camcasp.html
Programs that can display cube files from charge density and ESP and/or use Molden files
- gOpenMol http://www.csc.fi/~laaksone/gopenmol/gopenmol.html
- Molden http://www.cmbi.ru.nl/molden/howtoget.html
- Molekel http://ugovaretto.github.io/molekel/
- GaussView http://www.gaussian.com/g_prod/gv5.htm
- VMD http://www.ks.uiuc.edu/Research/vmd
- VESTA http://jp-minerals.org/vesta/en/
- Jamberoo http://sf.anu.edu.au/~vvv900/cct/appl/jmoleditor/index.html