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Modules
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Energy evaluation
(non-MM) |
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This chapter contains all relevant
information on methods to calculate the energy of molecular
systems that are not strictly related to molecular
mechanics.
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File Formats |
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BALL supports a number of different
file formats and offers a set of classes do read and write
those formats.
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Molecular Mechanics |
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This chapter contains all relevant
information on classes related to molecular
mechanics.
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Nuclear Magnetic Resonance
Spectroscopy |
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This chapter contains all relevant
information on BALL classes related to the prediction of
NMR shifts.
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QSAR -- Quantitative Structure
Activity Relationship. |
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This chapter contains all relevant
information on BALL classes related to QSAR
methods.
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Solvation methods |
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This chapter contains all relevant
information on the use of BALL solvation
methods.
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Molecular Structure |
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This chapter contains all relevant
information on BALL classes related to the exploration of
molecular structure and geometry.
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