ECCE: Difference between revisions
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Allows the user to set up, from scratch, calculations in Amica, Gaussian ('98,'03), GAMESS-UK and NWChem format. | 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 UNIX clusters. | Enables submission of calculations to remote UNIX clusters (supporting LSF™, PBS™, NQE/NQS™, LoadLeveler™ and Maui Schedulers). | ||
'''3.) Molecule builder...''' | '''3.) Molecule builder...''' | ||
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Not as effective a tool as the likes of 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. | Not as effective a tool as the likes of 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. | ||
'''4.) Basis set/ECP library... | '''4.) Basis set/ECP library...''' | ||
Currently over 240 basis sets and ECPs in the library, selectable by atom type. | Currently over 240 basis sets and ECPs in the library, selectable by atom type. | ||
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== Installation == | == Installation == | ||
ECCE is not installed on the user workstations by default | ECCE is not installed on the user workstations by default. | ||
Speak to Steven, Ata, or Torstein, who have installed it before, on how to install and configure ECCE on your machine. | |||
== Links == | == Links == | ||
The main homepage... | The main homepage... | ||
[[http://ecce.emsl.pnl.gov/about/]] | [[http://ecce.emsl.pnl.gov/about/]] | ||
Revision as of 16:13, 26 October 2007
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
1.) ECCE organizer...
Allows the monitoring of 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 the likes of 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.
4.) Basis set/ECP library...
Currently over 240 basis sets and ECPs in the library, selectable by atom type.
5.) Visualization tool...
Displays vibrational frequencies, MOs, Spin and electron densities, Dipole/Quadrupole moments, Mulliken charges, Geometry optimization steps and Energies.
Installation
ECCE is not installed on the user workstations by default.
Speak to Steven, Ata, or Torstein, who have installed it before, on how to install and configure ECCE on your machine.
Links
The main homepage... [[1]]