Module: gridtools
| Description | Usage |
|---|---|
| Information about the module | |
| Authors: authors |   |
Details
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 |