Shortcut: MAHALANOBIS_DISTANCE
| Module | refdist |
|---|---|
| Description | Usage |
| Calculate the Mahalanobis distance between two points in CV space |   |
| output value | type |
| the Mahalanobis distances between the input vectors | scalar/vector |
Further details and examples
Text from manual goes here
References
More information about how this action can be used is available in the following articles:
- G. A. Tribello, M. Ceriotti, M. Parrinello, A self-learning algorithm for biased molecular dynamics. Proceedings of the National Academy of Sciences. 107, 17509–17514 (2010)
- P. Gasparotto, R. H. Meißner, M. Ceriotti, Recognizing Local and Global Structural Motifs at the Atomic Scale. Journal of Chemical Theory and Computation. 14, 486–498 (2018)
Syntax
The following table describes the keywords and options that can be used with this action
| Keyword | Type | Default | Description |
|---|---|---|---|
| ARG1 | compulsory | none | The point that we are calculating the distance from |
| ARG2 | compulsory | none | The point that we are calculating the distance to |
| METRIC | compulsory | none | The inverse covariance matrix that should be used when calculating the distance |
| SQUARED | optional | false | The squared distance should be calculated |
| VON_MISSES | optional | false | Compute the mahalanobis distance in a way that is more sympathetic to the periodic boundary conditions |