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[ Source: avogadro  ]

Paketti: avogadro (1.101.0-1)

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Molecular Graphics and Modelling System

Avogadro is a molecular graphics and modelling system targeted at molecules and biomolecules. It can visualize properties like molecular orbitals or electrostatic potentials and features an intuitive molecular builder.

Features include:

 * Molecular modeller with automatic force-field based geometry optimization
 * Molecular Mechanics including constraints and conformer searches
 * Visualization of molecular orbitals and general isosurfaces
 * Visualization of vibrations and plotting of vibrational spectra
 * Support for crystallographic unit cells
 * Input generation for the Gaussian, GAMESS and MOLPRO quantum chemistry
   packages
 * Flexible plugin architecture and Python scripting

File formats Avogadro can read include PDB, XYZ, CML, CIF, Molden, as well as Gaussian, GAMESS and MOLPRO output.

Tagit: Field: Chemistry, User Interface: Graphical User Interface, X Window System, Role: role::program, uitoolkit::qt, Purpose: Data Visualization, X Window System: Application

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amd64 963.4 kt2,382.0 kt [tiedostoluettelo]
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i386 969.0 kt2,361.0 kt [tiedostoluettelo]
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