ForceField Class Reference
A ForceField constructs OpenMM System objects based on a Topology.
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List of all members.
Classes |
| class | _BondData |
| | Inner class used to encapsulate data about a bond.
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| class | _SystemData |
| | Inner class used to encapsulate data about the system being created.
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| class | _TemplateAtomData |
| | Inner class used to encapsulate data about an atom in a residue template definition.
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| class | _TemplateData |
| | Inner class used to encapsulate data about a residue template definition.
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| class | _VirtualSiteData |
| | Inner class used to encapsulate data about a virtual site.
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Public Member Functions |
| def | __init__ |
| | Load one or more XML files and create a ForceField object based on them.
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| def | createSystem |
| | Construct an OpenMM System representing a Topology with this force field.
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Detailed Description
A ForceField constructs OpenMM System objects based on a Topology.
Member Function Documentation
| def __init__ |
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self, |
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files | |
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Load one or more XML files and create a ForceField object based on them.
- Parameters:
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| files | A list of XML files defining the force field. Each entry may be an absolute file path, a path relative to the current working directory, or a path relative to this module's data subdirectory (for built in force fields). |
| def createSystem |
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self, |
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topology, |
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nonbondedMethod = NoCutoff, |
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nonbondedCutoff = 1.0*unit.nanometer, |
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constraints = None, |
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rigidWater = True, |
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removeCMMotion = True, |
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args | |
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) |
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Construct an OpenMM System representing a Topology with this force field.
- Parameters:
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| topology | (Topology) The Topology for which to create a System |
| nonbondedMethod | (object=NoCutoff) The method to use for nonbonded interactions. Allowed values are NoCutoff, CutoffNonPeriodic, CutoffPeriodic, Ewald, or PME. |
| nonbondedCutoff | (distance=1*nanometer) The cutoff distance to use for nonbonded interactions |
| constraints | (object=None) Specifies which bonds angles should be implemented with constraints. Allowed values are None, HBonds, AllBonds, or HAngles. |
| rigidWater | (boolean=True) If true, water molecules will be fully rigid regardless of the value passed for the constraints argument |
| removeCMMotion | (boolean=True) If true, a CMMotionRemover will be added to the System |
| args | Arbitrary additional keyword arguments may also be specified. This allows extra parameters to be specified that are specific to particular force fields. |
- Returns:
- the newly created System
The documentation for this class was generated from the following file:
