schrodinger.trajectory.ffstructure module¶
A wrapper module to ease use of the mmffio library.
Copyright Schrodinger, LLC. All rights reserved.
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class
schrodinger.trajectory.ffstructure.
FFStructure
(parent_st, ff_handle)¶ A class containing force field information.
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atom_total
¶ total number of atoms in the structure
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charge
¶ charges of individual atoms in the structure
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ffangle
¶ Returns iterator for all angle force filed items
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ffbond
¶ Returns iterator for all bond force filed items
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ffconstraint
¶ Returns iterator for all constraints
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ffdihedral
¶ Returns iterator for all dihedrals
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ffexclusion
¶ Returns iterator for all exclusion pairs
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ffio_mol_total
¶ total number of ffio molecules in the structure
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ffpair
¶ Returns iterator for all pairs
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ffpseudo
¶
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ffrestraint
¶ Returns iterator for all restraints
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ffsite
¶ Returns iterator for all sites
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ffvdwtype
¶ Returns iterator for all Van der Waals types
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ffvirtual
¶ Returns iterator for all virtual sites
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mass
¶ mass of individual atoms in this structure
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mol_total
¶ total number of ct molecules in the structure
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parent_structure
¶
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pseudo_charge
¶ charge of individual pseudo atoms in this structure
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pseudo_mass
¶ mass of individual pseudo atoms in this structure (will always be zero) .
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total_mass
¶ mass of all atoms in this structure
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total_pseudo
¶ total number of pseudo atoms in this structure
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