TLeapForceFieldSource¶
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class
propertyestimator.forcefield.
TLeapForceFieldSource
(leap_source='leaprc.gaff2', cutoff=<Quantity(9.0, 'angstrom')>)[source]¶ A wrapper around Amber force fields which may be applied via the tleap software package.
Notes
Currently this only supports force fields which are installed alongside tleap.
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__init__
(leap_source='leaprc.gaff2', cutoff=<Quantity(9.0, 'angstrom')>)[source]¶ Constructs a new TLeapForceFieldSource object
- Parameters
leap_source (str) – The parameter file which should be sourced by leap when applying the force field. Currently only ‘leaprc.gaff’ and ‘leaprc.gaff2’ are supported.
cutoff (unit.Quantity) – The non-bonded interaction cutoff.
Examples
To create a source for the GAFF force field with tip3p water:
>>> amber_gaff_source = TLeapForceFieldSource('leaprc.gaff')
To create a source for the GAFF 2 force field with tip3p water:
>>> amber_gaff_2_source = TLeapForceFieldSource('leaprc.gaff2')
Methods
__init__
([leap_source, cutoff])Constructs a new TLeapForceFieldSource object
json
()Creates a JSON representation of this class.
parse_json
(string_contents[, encoding])Parses a typed json string into the corresponding class structure.
Attributes
The non-bonded interaction cutoff.
The parameter file which should be sourced by leap when applying the force field.
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property
leap_source
¶ The parameter file which should be sourced by leap when applying the force field.
- Type
list of str
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property
cutoff
¶ The non-bonded interaction cutoff.
- Type
unit.Quantity
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json
()¶ Creates a JSON representation of this class.
- Returns
The JSON representation of this class.
- Return type
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