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ArgusLab 3.0 beta release is now
available
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We are excited to announce the release of
the beta version of ArgusLab 3.0
ArgusLab is used by thousands of
researchers and academics around the world.
ArgusLab delivers state-of-the-art
graphics and computational methods and is known as one of the easiest, most
intuitive, molecular modeling programs currently available.
Please visit http://www.planaria-software.com
to download a copy.
New Features
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Extensive support for Surfaces: simple,
difference, mapped, and mapped difference.
Incredibly easy-to-use Surface
construction and editing tool.
Render surfaces in opaque, translucent,
mesh, and dot
Generate grid files for surfaces:
orbitals, electron density, electrostatic potential, and spin
density.
Import Gaussian cube files for
surfaces.
Read molecule structure from Gaussian
.log files
Clipping plane for surfaces.
Automatic assignment of atomic
hybridization.
Automatic assignment of force field atom
type.
Automatic ring finder and aromatic ring
display.
Improved interface to the SCRF solvent
model.
Printing.
Charge equilibration charges for the UFF
force field.
Extensive support of Undo/Redo for all
user-input to the graphics window.
Space filling rendermode
added.
Apply rendermode options to subsets of
atoms and bonds.
Apply automatic hybrid, ffatom type, and
ring finding to subsets of atoms
Apply geometry optimization updates to
subsets of atoms.
Set background color
Lots of bug fixes from ArgusLab
2.0
Greatly enhance HTML help system with
tutorials.
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Full list of 3.0 features
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Interactive 3D Molecule Builder
with:
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Interactive 3D manipulator
Fragment Library Beautify Geometry Automatically Add/Hide/Delete Hydrogens Cut/Copy/Paste Supports complete Undo/Redo for all user input actions Render modes: wireframe, ball & cylinder, cylinder, and space filling Geometry Monitors Periodic table tool for selecting new or modifying existing atoms Set background color Clipping planes for surfaces Apply render modes to selected subsets of atoms and bonds Render Surfaces as opaque, mesh, dot, and translucent Automatic assignment of atom hybridization and bond orders Support for automatically finding rings and assigning aromatic rings Automatic assignment of force field atom types Calculation Types ---------------------
Single-Point Energies
Optimize Geometries Electronic Excitation Spectra Improved interface to Self Consistent Reaction Field (SCRF) Solvent Model Properties
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Generate Surfaces: simple, difference,
mapped, and mapped difference using any grid data
Calculate grid data for surfaces: orbitals, electron density, electrostatic potential, spin density Import Gaussian cube files for use in rendering surfaces Ground and excited state dipole moments Transition moments Ground and excited state Mulliken and ZDO charges Rotary strengths for excited states Molecular Mechanics
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Universal Force Field (UFF) for the
entire periodic table
Calculates Charge-Equilibration charges from the Rappe' & Goddard model Quantum Mechanics
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Extended Huckel with parameters for the
entire periodic table (supports fractional orbital occupations)
MNDO, AM1, and PM3 semi-empirical Hamiltonians ZINDO semi-empirical Hamiltonian for excited states Restricted and Unrestricted Hartree-Fock SCF Enhanced ZINDO parameters stored in a user-modifiable external file Heats of formation for MNDO, AM1, and PM3 Miscellaneous Printing
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File Types: supports XYZ, PDB, ArgusLab XML, and Gaussian .log file formats HTML Help No size limitations for number of atoms Multi-threaded architecture allows multiple molecules opened simultaneously and running calculations Runs on Windows 98, Win ME, Windows NT 4.0, Windows 2000, and Windows XP |