espressopp.interaction.ConstrainRG¶
This class calculates forces acting on constrained radii of gyration of subchains [Zhang_2014].
Subchains are defined as a tuple list.
\[U = k_{rg} \left(R_{g}^2 - {R_{g}^{ideal}}^2\right)^2\]
where \(R_{g}^{ideal}\) stands for the desired radius of gyration of subchain.
This class set 2 conditions on a tuple list. defining subchains.
- The length of all tuples must be the same.
- int(key particle id / The length of a tuple) must not be redundantly, where key particle id is the smallest particle id in a tuple.
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espressopp.interaction.
ConstrainRG
(k_rg)¶ Parameters: k_rg (real) – (default: 100.)
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espressopp.interaction.
FixedLocalTupleListConstrainRG
(system, tuplelist, potential)¶ Parameters: - system –
- tuplelist –
- potential –
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espressopp.interaction.FixedLocalTupleListConstrainRG.
getPotential
()¶ Return type:
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espressopp.interaction.FixedLocalTupleListConstrainRG.
setRG
(particlelist)¶ Parameters: particlelist (python::list) –