Action: FUNCSUMHILLS
| Module | function |
|---|---|
| Description | Usage |
| This function is intended to be called by the command line tool sum_hills. It is meant to integrate a HILLS file or an HILLS file interpreted as a histogram in a variety of ways. It is, therefore, not expected that you use this during your dynamics (it will crash!) |   |
| output value | type |
| a scalar | scalar |
Input
The arguments that serve as the input for this action are specified using one or more of the keywords in the following table.
| Keyword | Type | Description |
|---|---|---|
| ARG | scalar | the labels of the values from which the function is calculated |
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 |
|---|---|---|---|
| ARG | input | none | the labels of the values from which the function is calculated |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| HILLSFILES | optional | not used | source file for hills creation(may be the same as HILLS) |
| HISTOFILES | optional | not used | source file for histogram creation(may be the same as HILLS) |
| HISTOSIGMA | optional | not used | sigmas for binning when the histogram correction is needed |
| PROJ | optional | not used | only with sumhills: the projection on the CVs |
| KT | optional | not used | only with sumhills: the kt factor when projection on CVs |
| GRID_MIN | optional | not used | the lower bounds for the grid |
| GRID_MAX | optional | not used | the upper bounds for the grid |
| GRID_BIN | optional | not used | the number of bins for the grid |
| GRID_SPACING | optional | not used | the approximate grid spacing (to be used as an alternative or together with GRID_BIN) |
| INTERVAL | optional | not used | set one dimensional INTERVAL |
| OUTHILLS | optional | not used | output file for hills |
| OUTHISTO | optional | not used | output file for histogram |
| INITSTRIDE | optional | not used | stride if you want an initial dump |
| STRIDE | optional | not used | stride when you do it on the fly |
| ISCLTOOL | optional | false | use via plumed command line: calculate at read phase and then go |
| PARALLELREAD | optional | false | read parallel HILLS file |
| NEGBIAS | optional | false | dump negative bias ( -bias ) instead of the free energy: needed in well tempered with flexible hills |
| NOHISTORY | optional | false | to be used with INITSTRIDE: it splits the bias/histogram in pieces without previous history |
| MINTOZERO | optional | false | translate the resulting bias/histogram to have the minimum to zero |
| FMT | optional | not used | the format that should be used to output real numbers |