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| author | Yuri Victorovich <yuri@FreeBSD.org> | 2018-08-25 18:08:50 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2018-08-25 18:08:50 +0000 |
| commit | 709200b353f4301f6512c39414e79b44a99e3532 (patch) | |
| tree | 9593d02d7468fb5604d1921874e55cbec282bb7c /science/gabedit/pkg-descr | |
| parent | 6b14c2369b27eb4b0781fb3aaea986cfdcfc599e (diff) | |
| download | ports-709200b353f4301f6512c39414e79b44a99e3532.tar.gz ports-709200b353f4301f6512c39414e79b44a99e3532.zip | |
New port: science/gabedit: Graphical user interface for several chemistry software packages
Notes
Notes:
svn path=/head/; revision=478077
Diffstat (limited to 'science/gabedit/pkg-descr')
| -rw-r--r-- | science/gabedit/pkg-descr | 18 |
1 files changed, 18 insertions, 0 deletions
diff --git a/science/gabedit/pkg-descr b/science/gabedit/pkg-descr new file mode 100644 index 000000000000..29c97cd874d9 --- /dev/null +++ b/science/gabedit/pkg-descr @@ -0,0 +1,18 @@ +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: https://sourceforge.net/projects/gabedit/ |