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.

  1. The length of all tuples must be the same.

  2. 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.

espressopp.interaction.ConstrainRG(k_rg)
Parameters:

k_rg (real) – (default: 100.)

espressopp.interaction.FixedLocalTupleListConstrainRG(system, tuplelist, potential)
Parameters:

  • system

  • tuplelist

  • potential

espressopp.interaction.FixedLocalTupleListConstrainRG.getPotential()
Return type:

espressopp.interaction.FixedLocalTupleListConstrainRG.setRG(particlelist)
Parameters:

particlelist (python::list)