Package csb :: Package statistics :: Package samplers :: Package mc :: Module neqsteppropagator :: Class PlainMDPropagationParam |
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# Class PlainMDPropagationParam

source code

                  object --+
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                     MDParam --+
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                  object --+   |
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    AbstractPropagationParam --+
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                              PlainMDPropagationParam

Holds all required information for propagating a system by MD. The system temperature is taken from the MDPropagation.sys.hamiltonian.temperature property.

Instance Methods
__init__(self, timestep, traj_length, gradient, integrator=<class 'csb.numeric.integrators.FastLeapFrog'>, mass_matrix=None) x.__init__(...) initializes x; see help(type(x)) for signature | source code
Inherited from `object`: `__delattr__`, `__format__`, `__getattribute__`, `__hash__`, `__new__`, `__reduce__`, `__reduce_ex__`, `__repr__`, `__setattr__`, `__sizeof__`, `__str__`, `__subclasshook__`

Properties
Inherited from `MDParam`: `gradient`, `integrator`, `mass_matrix`, `temperature`, `timestep`, `traj_length` Inherited from `object`: `__class__`

Method Details

### __init__(self, timestep, traj_length, gradient, integrator=<class 'csb.numeric.integrators.FastLeapFrog'>, mass_matrix=None) (Constructor) | source code
x.__init__(...) initializes x; see help(type(x)) for signature Parameters: `timestep` (float) - integration timestep `traj_length` (int) - MD trajectory length `gradient` (callable) - gradient governing the equations of motion, function of position array and time `integrator` (l{AbstractIntegrator}) - Integration scheme to be utilized `mass_matrix` (InvertibleMatrix) - mass matrix for kinetic energy definition Overrides: object.__init__ (inherited documentation)