pydft_qmmm.plugins.plumed package

Submodules

pydft_qmmm.plugins.plumed.plumed module

A plugin interface to the Plumed enhanced sampling suite.

class pydft_qmmm.plugins.plumed.plumed.Plumed(input_commands, log_file)

Bases: CalculatorPlugin

Apply enhanced sampling biases to energy and force calculations.

Parameters:

• input_commands (str) – A multi-line string containing all pertinent instructions for Plumed.

• log_file (str) – A directory for recording output from Plumed.

modify(calculator)

Modify the functionality of a calculator and set up Plumed.

Parameters:

calculator (Calculator) – The calculator whose functionality will be modified by the plugin.

Return type:

None

Module contents

A sub-package for performing enhanced sampling with Plumed.