ensemble

ensemble#

The ensemble module provides tools for sampling from molecular ensembles. The chemtrain.ensemble.sampling module implements routines to sample via MD simulations. The chemtrain.ensemble.reweighting module implements thermodynamic potential theory to transfer information between perturbed and unperturbed ensembles.

Utilities#

class StatePoint[source]#

Dictionary defining properties of the thermodynamic statepoint.

Parameters:

  • kT – External temperature

  • pressure – External pressure

  • dof – Degrees of freedom of the system. Reduced, e.g., for constrained bonds.

  • box – Simulation box

  • volume – Volume of the simulation box

  • species – Species of the particles

  • mask – Mask for the particles

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