Utils.conformational_sampling module

ParaMol.Utils.conformational_sampling.conformational_sampling(settings, systems, n_conf, steps_integrator, interface=None)

Function that performs conformational sampling on a given ParaMol system and calculated the ab initio properties (energies and forces).

Notes

As currently implemented, previous reference data is erased in the ParaMol system.

Parameters

• settings (dict) – Dictionary containing global ParaMol settings.

• systems (list of ParaMol.System.system.ParaMolSystem) – List containing instances of ParaMol systems.

• n_conf (int) – How many structure to sample in in total.

• steps_integrator (int) – Number of steps the integrator performs each time it is called.

Returns

systems (list of ParaMol.System.system.ParaMolSystem) – List containing instances of ParaMol systems (updated).