./biology/gabedit, A Graphical User Interface to computational chemistry packages

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Branch: CURRENT, Version: 2.4.8nb3, Package name: gabedit-2.4.8nb3, Maintainer: asau

Gabedit is a graphical user interface to computational chemistry
packages like Gamess-US, Gaussian, Molcas, Molpro, MPQC,
OpenMopac, Orca, PCGamess and Q-Chem.

It can display a variety of calculation results including
support for most major molecular file formats.
The advanced "Molecule Builder" allows to rapidly sketch in
molecules and examine them in 3D. Graphics can be exported to
various formats, including animations.

Major features

* Gabedit can create input file for GAMESS(US), GAUSSIAN,
MOLCAS, MOLPRO , MPQC, OpenMopac, Orca, PCGamess and Q-Chem.
* Gabedit can graphically display a variety of Gamess-US,
Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess,
Q-Chem, (partially) ErgoSCF and (partially) ADF calculation
results, including the following:
+ Molecular orbitals.
+ Surfaces from the electron density, electrostatic
potential, NMR shielding density, and other properties.
+ Surfaces may be displayed in solid, translucent and wire
mesh modes. they are can be colorcoded by a separate property.
+ Contours (colorcoded), Planes colorcoded, Dipole. XYZ axes
and the principal axes of the molecule.
+ Animation of the normal modes corresponding to vibrational
frequencies.
+ Animation of the rotation of geometry, surfaces, contours,
planes colorcoded, xyz and the principal axes of the molecule.
+ Animation of contours, Animation of planes colorcoded.
* Gabedit can display UV-Vis, IR and Raman computed spectra.
* Gabedit can generate a povray file for geometry (including
hydrogen's bond),surfaces (including colorcoded surfaces),
contours, planes colorcoded.
* Gabedit can save picture in BMP, JPEG, PNG, PPM and PS format.
* Gabedit can generate automatically a series of pictures
for animation (vibration, geometry convergence, rotation, contours,
planes colorcoded).
* Simulated Annealing with Molecular Dynamics is implemented in Gabedit
(using Amber 99 molecular mechanics parameters).


Required to run:
[graphics/gtkglext] [x11/gtk2]

Required to build:
[pkgtools/x11-links] [x11/compositeproto] [x11/glproto] [x11/renderproto] [x11/xproto] [x11/xf86vidmodeproto] [x11/xf86driproto] [x11/damageproto] [x11/inputproto] [x11/xextproto] [x11/randrproto] [x11/dri2proto] [x11/xcb-proto] [x11/fixesproto4] [pkgtools/cwrappers]

Master sites:

SHA1: 7a48f42c39258471faa0a3942890c16b6290de41
RMD160: 8dec36e32d493c8e024b7a5bdc386da48ad79675
Filesize: 1945.677 KB

Version history: (Expand)


CVS history: (Expand)


   2017-02-12 07:26:18 by Ryo ONODERA | Files touched by this commit (1451)
Log message:
Recursive revbump from fonts/harfbuzz
   2017-02-06 14:56:14 by Thomas Klausner | Files touched by this commit (1452)
Log message:
Recursive bump for harfbuzz's new graphite2 dependency.
   2016-08-03 12:23:40 by Adam Ciarcinski | Files touched by this commit (1248) | Package updated
Log message:
Revbump after graphics/gd update
   2015-12-12 18:26:05 by Sebastian Wiedenroth | Files touched by this commit (1)
Log message:
Fix network libs on SunOS
   2015-11-02 19:42:23 by Alistair G. Crooks | Files touched by this commit (38)
Log message:
Add SHA512 digests for distfiles for biology category.

Existing SHA1 digests verified, all found to be the same on the
machine holding the existing distfiles (morden).  Existing SHA1
digests retained for now as an audit trail.
   2015-07-27 21:47:55 by Aleksej Saushev | Files touched by this commit (1)
Log message:
Skip portability checks for sample scripts.
   2015-07-22 21:05:10 by Aleksej Saushev | Files touched by this commit (5) | Imported package
Log message:
Import Gabedit 2.4.8 as biology/gabedit.

Gabedit is a graphical user interface to computational chemistry
packages like Gamess-US, Gaussian, Molcas, Molpro, MPQC,
OpenMopac, Orca, PCGamess and Q-Chem.

It can display a variety of calculation results including
support for most major molecular file formats.
The advanced "Molecule Builder" allows to rapidly sketch in
molecules and examine them in 3D. Graphics can be exported to
various formats, including animations.

Major features

 * Gabedit can create input file for GAMESS(US), GAUSSIAN,
   MOLCAS, MOLPRO , MPQC, OpenMopac, Orca, PCGamess and Q-Chem.
 * Gabedit can graphically display a variety of Gamess-US,
   Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess,
   Q-Chem, (partially) ErgoSCF and (partially) ADF calculation
   results, including the following:
     + Molecular orbitals.
     + Surfaces from the electron density, electrostatic
       potential, NMR shielding density, and other properties.
     + Surfaces may be displayed in solid, translucent and wire
       mesh modes. they are can be colorcoded by a separate property.
     + Contours (colorcoded), Planes colorcoded, Dipole. XYZ axes
       and the principal axes of the molecule.
     + Animation of the normal modes corresponding to vibrational
       frequencies. 
     + Animation of the rotation of geometry, surfaces, contours,
       planes colorcoded, xyz and the principal axes of the molecule.
     + Animation of contours, Animation of planes colorcoded.
 * Gabedit can display UV-Vis, IR and Raman computed spectra.
 * Gabedit can generate a povray file for geometry (including
   hydrogen's bond),surfaces (including colorcoded surfaces),
   contours, planes colorcoded.
 * Gabedit can save picture in BMP, JPEG, PNG, PPM and PS format.
 * Gabedit can generate automatically a series of pictures
   for animation (vibration, geometry convergence, rotation, contours,
   planes colorcoded).
 * Simulated Annealing with Molecular Dynamics is implemented in Gabedit
   (using Amber 99 molecular mechanics parameters).