ECCE: Difference between revisions
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go back to [[Main Page]], [[Computational Resources]], [[GUIS]] | |||
ECCE is a multi-purpose GUI software suite designed for the creation, submission, and visualization of calculations in a number of formats. | ECCE is a multi-purpose GUI software suite designed for the creation, submission, and visualization of calculations in a number of formats. | ||
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'''1.) ECCE organizer...''' | '''1.) ECCE organizer...''' | ||
Stores, manages, and monitors all running and completed jobs. | |||
Allows creation of new input files via a calculation editor. | Allows creation of new input files via a calculation editor. | ||
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'''3.) Molecule builder...''' | '''3.) Molecule builder...''' | ||
Not as effective a tool as | Not as effective a tool as MOLDEN and Gauss View, but can import a range of structure-file formats (pdb, xyz, MVM, CML, and NWChem/GAMESS/Q-CHEM output) and export this to the calculation editor. It also has a large structure database for creation of larger organic and bio-molecules. | ||
'''4.) Basis set/ECP library...''' | '''4.) Basis set/ECP library...''' | ||
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'''5.) Visualization tool...''' | '''5.) Visualization tool...''' | ||
Displays vibrational frequencies, MOs, Spin and electron densities, Dipole/Quadrupole moments, | Compatible with Amica, Gaussian ('98,'03), GAMESS-UK and NWChem output stored in the ECCE organizer. | ||
Displays geometry optimization steps and energies, vibrational frequencies, MOs, Spin and electron densities, Dipole/Quadrupole moments, charges, etc. | |||
== Installation == | == Installation == | ||
ECCE | The ECCE package comes in two parts: an Apache web-server and the ECCE GUI program, which runs on top of the web-server. | ||
To install and configure ECCE on your machine, speak to Steven, Ata, or Torstein, who have installed it before and can give you the binaries and installation-README pdf file. | Neither component is installed on the user workstations by default and the Apache web-server requires root-access to install and start. | ||
To install and configure ECCE on your machine, speak to Steven, Ata, or Torstein, who have installed it before and can give you the binaries and installation-README pdf file. Further information is available on the ECCE homepage (see link below). | |||
== Links == | == Links == | ||
The main homepage... | The main homepage... | ||
http://ecce.emsl.pnl.gov/about/ | |||
Latest revision as of 13:09, 12 June 2009
go back to Main Page, Computational Resources, GUIS
ECCE is a multi-purpose GUI software suite designed for the creation, submission, and visualization of calculations in a number of formats.
It currently supports Amica, Gaussian ('98,'03), GAMESS-UK and NWChem input/output.
Features[edit]
1.) ECCE organizer...
Stores, manages, and monitors all running and completed jobs.
Allows creation of new input files via a calculation editor.
2.) Calculation editor...
Allows the user to set up, from scratch, calculations in Amica, Gaussian ('98,'03), GAMESS-UK and NWChem format.
Combines the various ECCE tools to create the chemical structure, then inputs the theory/basis set/job-type etc. information to generate a complete input file.
Enables submission of calculations to remote UNIX clusters (supporting LSF™, PBS™, NQE/NQS™, LoadLeveler™ and Maui Schedulers).
3.) Molecule builder...
Not as effective a tool as MOLDEN and Gauss View, but can import a range of structure-file formats (pdb, xyz, MVM, CML, and NWChem/GAMESS/Q-CHEM output) and export this to the calculation editor. It also has a large structure database for creation of larger organic and bio-molecules.
4.) Basis set/ECP library...
Currently over 240 basis sets and ECPs in the library, selectable by atom type.
5.) Visualization tool...
Compatible with Amica, Gaussian ('98,'03), GAMESS-UK and NWChem output stored in the ECCE organizer.
Displays geometry optimization steps and energies, vibrational frequencies, MOs, Spin and electron densities, Dipole/Quadrupole moments, charges, etc.
Installation[edit]
The ECCE package comes in two parts: an Apache web-server and the ECCE GUI program, which runs on top of the web-server.
Neither component is installed on the user workstations by default and the Apache web-server requires root-access to install and start.
To install and configure ECCE on your machine, speak to Steven, Ata, or Torstein, who have installed it before and can give you the binaries and installation-README pdf file. Further information is available on the ECCE homepage (see link below).
Links[edit]
The main homepage...