gabedit-2.4.8nb7.tgz


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Description

gabedit - Graphical User Interface to computational chemistry packages

Property Value
Distribution NetBSD 8.1
Repository NetBSD i386
Package filename gabedit-2.4.8nb7.tgz
Package name gabedit
Package version 2.4.8nb7
Package release -
Package architecture i386
Package type tgz
Category biology
Homepage http://gabedit.sourceforge.net/
License -
Maintainer -
Download size 1.38 MB
Installed size 5.27 MB
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).

Alternatives

Package Version Architecture Repository
gabedit-2.4.8nb7.tgz 2.4.8nb7 amd64 NetBSD
gabedit - - -

Requires

Name Value
gtk2+ >= 2.24.32nb7
gtkglext >= 1.2.0nb38

Download

Type URL
Mirror ftp.netbsd.org
Binary Package gabedit-2.4.8nb7.tgz
Source Package gabedit

Install Howto

Install gabedit tgz package:

# pkg_add gabedit

See Also

Package Description
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gamazons-0.83nb48.tgz GNOME program for playing the game Amazons
gambatte-0.4.1nb23.tgz Game Boy Color emulator
gambc-4.6.5.tgz GambitC Scheme System
game-music-emu-0.6.2.tgz Video game music file emulation/playback library
gamin-0.1.10nb6.tgz File alteration monitor
gammu-1.40.0.tgz Command line utility and library to work with mobile phones
ganglia-monitor-core-3.7.2nb8.tgz Ganglia cluster monitor, monitoring daemon
ganglia-webfrontend-3.7.2nb2.tgz PHP based frontend for the Ganglia Cluster Monitor
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