MDMC.MD.solvents package

Submodules

MDMC.MD.solvents.SPC_config module

The solvent_config for SPC water with 216 SPC molecules. This is the template for all 3 body water models.

class MDMC.MD.solvents.SPC_config.SPCConfig[source]

Bases: SolventConfig

The SPC SolventConfig, which uses the SPC216 dict

MDMC.MD.solvents.solvents module

Contains helper functions for initiating SolventConfig subclasses for solvents

It has two public functions, get_solvent_names and get_solvent_config, for initating SolventConfig. It has a number of private functions for finding SolventConfig subclasses and WaterModel subclasses which can be used as solvents.

MDMC.MD.solvents.solvents.get_solvent_config(name)[source]

Gets the solvent_config for a solvent

Parameters:: name (str) – The name of the solvent
Returns:: An object from a subclass of SolventConfig for the specified solvent name
Return type:: SolventConfig

MDMC.MD.solvents.solvents.get_solvent_names()[source]

Get the names of the inbuilt solvents which can be passed as parameters to get_solvent_config

Returns:: A list of str with the names of the inbuilt solvents
Return type:: list

Module contents

Solvent configurations for solvating a Universe

Contents

solvents SPC_config