Class HydrogenBondFinder
object --+
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HydrogenBondFinder
Find hydrogen bonds in a system given a selection of donors and
acceptors, along with a cutoff distance. More hbonds will be found than
are "realistic"; further filtering may be performed using the
energy attribute of the returned hbonds. A reasonable filter seems to be
around -1.0 (more negative is stronger); i.e. energies greater than that
are more likely than not to be spurious.
The HydrogenBond class can also be used directly to compute hydrogen
bond geometry and energies by supplying donor, acceptor and hydrogen
positions.
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__init__(self,
system,
donors,
acceptors,
cutoff=3.5)
x.__init__(...) initializes x; see help(type(x)) for signature |
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find(self,
pos=None)
Find hydrogen bonds for the given positions, defaulting to the
current positions of the input system. |
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Inherited from object:
__delattr__,
__format__,
__getattribute__,
__hash__,
__new__,
__reduce__,
__reduce_ex__,
__repr__,
__setattr__,
__sizeof__,
__str__,
__subclasshook__
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__init__(self,
system,
donors,
acceptors,
cutoff=3.5)
(Constructor)
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x.__init__(...) initializes x; see help(type(x)) for signature
- Overrides:
object.__init__
- (inherited documentation)
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