janus.mm_wrapper.MMWrapper¶

class janus.mm_wrapper.MMWrapper(class_type, sys_info=None, sys_info_format=None)¶

A super class for all molecular mechanics wrappers

Note

Since MMWrapper is a super class and has abstract methods the user cannot actually instantiate a MMWrapper object, but only its child objects

__init__(class_type, sys_info=None, sys_info_format=None)¶: Initialize self. See help(type(self)) for accurate signature.

Methods

`__init__`(class_type[, sys_info, sys_info_format])	Initialize self.
`build_qm_param`()	Function not implemented for MM wrappers
`compute_info`()	Function implemented in individual child classes
`convert_input`()	Function implemented in individual child classes
`convert_trajectory`()	Function implemented in individual child classes
`get_energy_and_gradient`(traj[, geometry, …])	Gets the energy and gradient from a MM computation
`get_geom_from_trajectory`()	Function not implemented for MM wrappers
`get_main_charges`()	Function implemented in individual child classes
`get_main_info`()	Function implemented in individual child classes
`initialize`()	Function implemented in individual child classes
`optimize_geometry`()	Function not implemented for MM wrappers
`set_external_charges`()	Function implemented in individual child classes
`set_qm_geometry`()	Function not implemented for MM wrappers
`set_up_reporters`()	Function implemented in individual child classes
`take_step`(force)	Function implemented in individual child classes

Attributes