mirror of
https://git.FreeBSD.org/ports.git
synced 2024-12-28 05:29:48 +00:00
19 lines
831 B
Plaintext
19 lines
831 B
Plaintext
Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US,
|
|
Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem
|
|
computational chemistry packages.
|
|
|
|
Features:
|
|
* Gabedit makes using Computational Chemistry Packages (CCP) simple and
|
|
straightforward .
|
|
* Sketch in molecules using its advanced 3D Structure Builder, or load in
|
|
molecules from standard files.
|
|
* Set up and submit CCP jobs right from the interface, and monitor their
|
|
progress as they run.
|
|
* Examine calculation results graphically via state-of-the-art visualization
|
|
features: display molecular orbitals and other surfaces, view spectra, animate
|
|
normal modes, geometry optimizations and reaction paths.
|
|
* Molecular Dynamics using Amber 99 molecular mechanics or Semi-Empirical
|
|
potentials.
|
|
|
|
WWW: http://gabedit.sourceforge.net/
|