| Description |
Usage |
| Description of module |
  |
Actions
The following actions are part of this module
| Name |
Description |
| CONVERT_TO_FES |
Convert a histogram to a free energy surface. |
| DUMPCUBE |
Output a three dimensional grid using the Gaussian cube file format. |
| DUMPGRID |
Output the function on the grid to a file with the PLUMED grid format. |
| EVALUATE_FUNCTION_FROM_GRID |
Calculate the function stored on the input grid at an arbitrary point |
| FIND_GRID_MAXIMUM |
Find the point with the highest value of the function on the grid |
| FIND_GRID_MINIMUM |
Find the point with the lowest value of the function on the grid |
| GRADIENT |
Calculate the gradient of an input grid |
| HISTOGRAM |
Accumulate the average probability density along a few CVs from a trajectory. |
| INTERPOLATE_GRID |
Interpolate a smooth function stored on a grid onto a grid with a smaller grid spacing. |
| KDE |
Create a histogram from the input scalar/vector/matrix using KDE |
| KL_ENTROPY |
Calculate the KL entropy of a distribution |
| MULTICOLVARDENS |
Evaluate the average value of a multicolvar on a grid. |
| PAIRENTROPIES |
Calculate the KL entropy from the RDF around each of the atoms |
| PAIRENTROPY |
Calculate the KL Entropy from the radial distribution function |
| RDF |
Calculate the radial distribution function |
| REFERENCE_GRID |
Setup a constant grid by either reading values from a file or definining a function in input |
| SPHERICAL_KDE |
Create a histogram from the input scalar/vector/matrix using SPHERICAL_KDE |
