Software supporting NWChem
From NWChem
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| + | While we have done our best to compile an exhaustive list of software using NWChem, we might have missed packages and/or incorrectly described some software features. Please use this [[Special:AWCforum/post/todo_new_t/id12 | link]] to provide feedback on this page content. | ||
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== User interface software == | == User interface software == | ||
| - | * '''ECCE''' Extensible Computational Chemistry Environment http://ecce.emsl.pnl.gov/ <ref> | + | * '''ECCE''' Extensible Computational Chemistry Environment http://ecce.emsl.pnl.gov/ <ref>No longer been actively developed at PNNL. New development effort at https://github.com/FriendsofECCE/ECCE/releases</ref> |
| - | * '''EMSL Arrows''' Evolution of Chemical and Materials Computation | + | * '''EMSL Arrows''' Evolution of Chemical and Materials Computation http://www.nwchem-sw.org/index.php/EMSL_Arrows |
* '''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 | ||
| - | * '''WebMO''' World Wide Web-based interface to computational chemistry packages https://www.webmo.net/ | + | * '''WebMO''' World Wide Web-based interface to computational chemistry packages https://www.webmo.net/ <ref>The WebMo interface might not be compatible with NWChem 6.0 and later versions</ref> |
*''' Jmol''' analyzes output and cube files http://wiki.jmol.org/index.php/NWChem | *''' 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/ | * '''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 | + | * '''CULGI''' computational platform http://culgi.com/article/culgi-90-embedded-molecular-database |
* '''KiSThelP''' predicts thermodynamic properties and rate constants from NWChem results http://kisthelp.univ-reims.fr/ | * '''KiSThelP''' predicts thermodynamic properties and rate constants from NWChem results http://kisthelp.univ-reims.fr/ | ||
* '''Chemcraft''' http://www.chemcraftprog.com | * '''Chemcraft''' http://www.chemcraftprog.com | ||
| - | * '''ASE''' Atomic Simulation Environment | + | * '''ASE''' Atomic Simulation Environment http://wiki.fysik.dtu.dk/ase |
* '''Ascalaph''' http://www.biomolecular-modeling.com/Ascalaph/index.html | * '''Ascalaph''' http://www.biomolecular-modeling.com/Ascalaph/index.html | ||
* '''Molecular Design Toolkit''' http://bionano.autodesk.com/MolecularDesignToolkit/ | * '''Molecular Design Toolkit''' http://bionano.autodesk.com/MolecularDesignToolkit/ | ||
* '''MoCalc2012''' http://mocalc2012.sourceforge.net/ | * '''MoCalc2012''' http://mocalc2012.sourceforge.net/ | ||
* '''Chemissian''' http://www.chemissian.com/ | * '''Chemissian''' http://www.chemissian.com/ | ||
| + | * '''Gausssum''' a GUI application that can analyze the output since version 3.0 using the [http://cclib.github.io/ cclib] library http://gausssum.sf.net | ||
| - | == Codes | + | <references/> |
| - | * '''Fiesta''' http://perso.neel.cnrs.fr/xavier.blase/fiesta/ | + | |
| + | == Codes using NWChem wavefunctions and/or post-processing NWChem output files== | ||
| + | * '''Fiesta''' is a Gaussian-basis GW and Bethe-Salpeter code http://perso.neel.cnrs.fr/xavier.blase/fiesta/ | ||
* '''JANPA''' performs Natural Population Analysis http://janpa.sf.net | * '''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 | * '''CamCASP''' Cambridge package for Calculation of Anisotropic Site Properties http://www-stone.ch.cam.ac.uk/programs/camcasp.html | ||
* '''ChemShell''' is a computational chemistry environment for standard quantum chemical or force field calculations http://community.hartree.stfc.ac.uk/wiki/site/admin/chemshell.html | * '''ChemShell''' is a computational chemistry environment for standard quantum chemical or force field calculations http://community.hartree.stfc.ac.uk/wiki/site/admin/chemshell.html | ||
| + | * '''PUPIL''' allows developers to perform multi-scale simulations http://pupil.sf.net | ||
| + | * '''LICHEM''' interfaces between QM and MM software http://github.com/kratman/LICHEM_QMMM | ||
| + | * '''VOTCA-XTP''' is a GW-BSE code to calculate excited state properties http://www.win.tue.nl/~bbaumeie/votca-xtp.shtml | ||
| + | * '''PyDP4''' is Python workflow for DP4 analysis of organic molecules http://github.com/KristapsE/PyDP4 | ||
| + | * '''Fafoom''' Flexible algorithm for optimization of molecules https://github.com/adrianasupady/fafoom | ||
| + | |||
| + | == Programs that can display cube and/or Molden files == | ||
| + | The following programs can display cube files from [[Release66:DPLOT#GAUSSIAN_--_Gaussian_Cube_format | charge density ]] and [[Release66:Properties#Gaussian_Cube_Files | ESP]] and/or use [[Release66:Properties#Moldenfile|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 | ||
| - | == Programs | + | == Programs post-processing AIM files== |
| - | + | NWChem can generate [[Release66:Properties#Aimfile|AIM]] wavefunction files (.wfn/.wfx) can be post-processed with a variety of codes, e.g. | |
| - | * | + | * '''XAIM''' http://www.quimica.urv.es/XAIM |
| - | * | + | * '''NCIPLOT''' http://github.com/aoterodelaroza/nciplot |
| - | * | + | * '''Multiwfn''' http://multiwfn.codeplex.com |
| - | * | + | * '''Postg''' http://github.com/aoterodelaroza/postg |
| - | + | ||
| - | + | ||
Revision as of 11:15, 20 September 2017
While we have done our best to compile an exhaustive list of software using NWChem, we might have missed packages and/or incorrectly described some software features. Please use this link to provide feedback on this page content.
Contents |
User interface software
- ECCE Extensible Computational Chemistry Environment http://ecce.emsl.pnl.gov/ [1]
- EMSL Arrows Evolution of Chemical and Materials Computation http://www.nwchem-sw.org/index.php/EMSL_Arrows
- 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/ [2]
- 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 http://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 Atomic Simulation Environment http://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/
- Gausssum a GUI application that can analyze the output since version 3.0 using the cclib library http://gausssum.sf.net
- ↑ No longer been actively developed at PNNL. New development effort at https://github.com/FriendsofECCE/ECCE/releases
- ↑ The WebMo interface might not be compatible with NWChem 6.0 and later versions
Codes using NWChem wavefunctions and/or post-processing NWChem output files
- Fiesta is a Gaussian-basis GW and Bethe-Salpeter code 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
- ChemShell is a computational chemistry environment for standard quantum chemical or force field calculations http://community.hartree.stfc.ac.uk/wiki/site/admin/chemshell.html
- PUPIL allows developers to perform multi-scale simulations http://pupil.sf.net
- LICHEM interfaces between QM and MM software http://github.com/kratman/LICHEM_QMMM
- VOTCA-XTP is a GW-BSE code to calculate excited state properties http://www.win.tue.nl/~bbaumeie/votca-xtp.shtml
- PyDP4 is Python workflow for DP4 analysis of organic molecules http://github.com/KristapsE/PyDP4
- Fafoom Flexible algorithm for optimization of molecules https://github.com/adrianasupady/fafoom
Programs that can display cube and/or Molden files
The following programs 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
Programs post-processing AIM files
NWChem can generate AIM wavefunction files (.wfn/.wfx) can be post-processed with a variety of codes, e.g.