Shortcut: MULTICOLVARDENS
| Module | gridtools |
|---|---|
| Description | Usage |
| Evaluate the average value of a multicolvar on a grid. |   |
| output value | type |
| the average value of the order parameters at each point on the grid | grid |
Further details and examples
Text from manual goes here
Syntax
The following table describes the keywords and options that can be used with this action
| Keyword | Type | Default | Description |
|---|---|---|---|
| STRIDE | compulsory | 1 | the frequency with which to accumulate the densities |
| CLEAR | compulsory | 0 | the frequency with which to clear the density |
| ORIGIN | compulsory | none | we will use the position of this atom as the origin |
| DIR | compulsory | none | the direction in which to calculate the density profile |
| KERNEL | compulsory | GAUSSIAN | the kernel function you are using |
| BANDWIDTH | optional | not used | the bandwidths for kernel density esimtation |
| NBINS | optional | not used | the number of bins to use in each direction (alternative to GRID_NBIN) |
| GRID_MIN | optional | not used | the lower bounds for the grid (default boxlengths) |
| GRID_MAX | optional | not used | the upper bounds for the grid (default boxlengths) |
| DATA | optional | not used | the multicolvar which you would like to calculate the density profile for |
| ATOMS | optional | not used | if you are calculating a atomic density you use this keyword to specify the atoms that are involved |
| UNORMALIZED | optional | false | do not divide by the density |
| NORMALIZATION | optional | not used | set true/false to determine how to the data is normalised |