solvents
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