4760eca917
This has been a pkglint warning for several years now, and pkglint can even fix it automatically. And it did for this commit. Only in lang/mercury, two passes of autofixing were necessary because there were nested variables.
40 lines
2 KiB
Text
40 lines
2 KiB
Text
Gabedit is a graphical user interface to computational chemistry
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packages like Gamess-US, Gaussian, Molcas, Molpro, MPQC,
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OpenMopac, Orca, PCGamess and Q-Chem.
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It can display a variety of calculation results including
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support for most major molecular file formats.
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The advanced "Molecule Builder" allows to rapidly sketch in
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molecules and examine them in 3D. Graphics can be exported to
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various formats, including animations.
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Major features
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* Gabedit can create input file for GAMESS(US), GAUSSIAN,
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MOLCAS, MOLPRO , MPQC, OpenMopac, Orca, PCGamess and Q-Chem.
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* Gabedit can graphically display a variety of Gamess-US,
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Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess,
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Q-Chem, (partially) ErgoSCF and (partially) ADF calculation
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results, including the following:
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+ Molecular orbitals.
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+ Surfaces from the electron density, electrostatic
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potential, NMR shielding density, and other properties.
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+ Surfaces may be displayed in solid, translucent and wire
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mesh modes. they are can be colorcoded by a separate property.
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+ Contours (colorcoded), Planes colorcoded, Dipole. XYZ axes
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and the principal axes of the molecule.
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+ Animation of the normal modes corresponding to vibrational
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frequencies.
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+ Animation of the rotation of geometry, surfaces, contours,
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planes colorcoded, xyz and the principal axes of the molecule.
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+ Animation of contours, Animation of planes colorcoded.
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* Gabedit can display UV-Vis, IR and Raman computed spectra.
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* Gabedit can generate a povray file for geometry (including
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hydrogen's bond),surfaces (including colorcoded surfaces),
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contours, planes colorcoded.
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* Gabedit can save picture in BMP, JPEG, PNG, PPM and PS format.
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* Gabedit can generate automatically a series of pictures
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for animation (vibration, geometry convergence, rotation, contours,
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planes colorcoded).
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* Simulated Annealing with Molecular Dynamics is implemented in Gabedit
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(using Amber 99 molecular mechanics parameters).
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