A ForceField constructs OpenMM System objects based on a Topology.
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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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A ForceField constructs OpenMM System objects based on a Topology.
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 and 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: