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

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Branch: CURRENT, Version: 2.4.8nb20, Package name: gabedit-2.4.8nb20, 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/xcb-proto] [x11/fixesproto4] [pkgtools/cwrappers] [x11/xorgproto]

Master sites:

Filesize: 1945.677 KB

Version history: (Expand)

CVS history: (Expand)


   2024-04-07 09:35:33 by Thomas Klausner | Files touched by this commit (1138) 
Log message:
*: bump for cairo buildlink3.mk change

lzo was made an option
   2023-11-14 15:03:25 by Thomas Klausner | Files touched by this commit (1145) 
Log message:
*: recursive bump for cairo dependency changes
   2023-11-12 14:24:43 by Thomas Klausner | Files touched by this commit (2570) 
Log message:
*: revebump for new brotli option for freetype2

Addresses PR 57693
   2023-10-21 19:11:59 by Greg Troxel | Files touched by this commit (1345) | Package updated
Log message:
recursive revbump for tiff update
   2023-01-29 22:18:34 by Ryo ONODERA | Files touched by this commit (2527) 
Log message:
*: Recursive revbup from graphics/freetype2
   2023-01-03 18:38:37 by Thomas Klausner | Files touched by this commit (1416) 
Log message:
*: recursive bump for tiff shlib major bump
   2021-12-08 17:07:18 by Adam Ciarcinski | Files touched by this commit (3063) 
Log message:
revbump for icu and libffi
   2021-10-26 12:03:45 by Nia Alarie | Files touched by this commit (73) 
Log message:
biology: Replace RMD160 checksums with BLAKE2s checksums

All checksums have been double-checked against existing RMD160 and
SHA512 hashes