OpenMM
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This is an Integrator which simulates a System using the leap-frog Verlet algorithm. More...
Public Member Functions | |
def | step (self, args) |
step(VerletIntegrator self, int steps) More... | |
def | __init__ (self, args) |
init(OpenMM::VerletIntegrator self, double stepSize) -> VerletIntegrator init(OpenMM::VerletIntegrator self, VerletIntegrator other) -> VerletIntegrator More... | |
def | __del__ (self) |
del(OpenMM::VerletIntegrator self) More... | |
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def | __init__ (self, args, kwargs) |
def | __del__ (self) |
del(OpenMM::Integrator self) More... | |
def | getStepSize (self, args) |
getStepSize(Integrator self) -> double More... | |
def | setStepSize (self, args) |
setStepSize(Integrator self, double size) More... | |
def | getConstraintTolerance (self, args) |
getConstraintTolerance(Integrator self) -> double More... | |
def | setConstraintTolerance (self, args) |
setConstraintTolerance(Integrator self, double tol) More... | |
def | step (self, args) |
step(Integrator self, int steps) More... | |
def | __getstate__ (self) |
def | __setstate__ (self, serializationString) |
Public Attributes | |
this | |
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this | |
This is an Integrator which simulates a System using the leap-frog Verlet algorithm.
def __init__ | ( | self, | |
args | |||
) |
init(OpenMM::VerletIntegrator self, double stepSize) -> VerletIntegrator init(OpenMM::VerletIntegrator self, VerletIntegrator other) -> VerletIntegrator
Create a VerletIntegrator.
stepSize | the step size with which to integrate the system (in picoseconds) |
References simtk.openmm.openmm.stripUnits().
def __del__ | ( | self | ) |
del(OpenMM::VerletIntegrator self)
References simtk.openmm.openmm.stripUnits().
def step | ( | self, | |
args | |||
) |
step(VerletIntegrator self, int steps)
Advance a simulation through time by taking a series of time steps.
steps | the number of time steps to take |
References simtk.openmm.openmm.stripUnits().
this |