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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. A second dialog allows specification
of surfaces, property maps and slices. |
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Output |
Individual dialogs are available for standard "text" output. |
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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 and 3D plots are available using this data. |
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Surfaces |
A single, user friendly dialog for requesting and displaying graphical indicators as molecular
surfaces. |
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Database |
Provides GUI tool for screening results from searches of the Spartan Molecular Database (SMD), Spartan Reaction Database (SRD), Cambridge Structural Database (CSD), and Protein Data Bank (PDB). |
