Action: MAZE_LOSS

Module	maze
Description	Usage
Define a coarse-grained loss function describing interactions in a
output value	type
the value of the loss function	scalar

Details and examples

Define a coarse-grained loss function describing interactions in a ligand-protein complex, which is minimized during the simulation to obtain ligand unbinding pathways.

The loss function is the following:

$$\mathcal{L}= \sum_{i=1}^{N_p} r_i^{-\alpha}\text{e}^{-\beta r_i^{-\gamma}},$$

where $N_p$ is the number of ligand-protein atom pairs, $r$ is a re-scaled distance between the $i$th pair, and $\alpha, \beta, \gamma$ are the positive parameters defined in that order by the PARAMS keyword.

Examples

The loss function can be defined in the following way:

Click on the labels of the actions for more information on what each action computes

l: MAZE_LOSSDefine a coarse-grained loss function describing interactions in a More details PARAMSParameters for the loss function=1,1,1
The MAZE_LOSS action with label l calculates the following quantities:
 Quantity   
 Description  
l.value
the value of the loss function

Full list of keywords

The following table describes the keywords and options that can be used with this action

Keyword	Type	Default	Description
PARAMS	compulsory	none	Parameters for the loss function
NUMERICAL_DERIVATIVESThis keyword do not have examples	optional	false	calculate the derivatives for these quantities numerically
NOPBCThis keyword do not have examples	optional	false	ignore the periodic boundary conditions when calculating distances