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Dialogs: |
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Calculations |
A single dialog allows easy specification of all aspects of a molecular
mechanics or quantum chemical calculation. Other dialogs allow specification
of surfaces, property maps, slices, and IR spectra. |
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Properties |
Dialogs display calculated properties (energies, dipole moments
and atomic charges, among other quantities) without having to examine
"text" output. |
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Spreadsheet |
A spreadsheet is available to collect calculated quantities for
molecules contained in a list. 2D plots may be generated using this
data. |
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Output |
An individual dialog is available for "text" output of
calculated data. |
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Other GUI Features: |
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Import and Export |
Rapid conversion to and from PDB, SYBYL Mol. and Mol2, and MacroModel
molecular structure files to Spartan Student Edition internal format. |
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Export Graphics via an
Assortment of File Types |
Export of graphics as PICT, JPEG, PNG, and QuickTime file formats
(for animation). |
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