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 |
Details and examples
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!)
In the future one could implement periodic integration during the metadynamics or straightforward MD as a tool to check convergence
Examples
There are currently no examples for this keyword.
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 |
Full list of keywords
The following table describes the keywords and options that can be used with this action
| Keyword | Type | Default | Description |
|---|---|---|---|
| ARGThis keyword do not have examples | input | none | the labels of the values from which the function is calculated |
| NUMERICAL_DERIVATIVESThis keyword do not have examples | optional | false | calculate the derivatives for these quantities numerically |
| HILLSFILESThis keyword do not have examples | optional | not used | source file for hills creation(may be the same as HILLS) |
| HISTOFILESThis keyword do not have examples | optional | not used | source file for histogram creation(may be the same as HILLS) |
| HISTOSIGMAThis keyword do not have examples | optional | not used | sigmas for binning when the histogram correction is needed |
| PROJThis keyword do not have examples | optional | not used | only with sumhills: the projection on the CVs |
| KTThis keyword do not have examples | optional | not used | only with sumhills: the kt factor when projection on CVs |
| GRID_MINThis keyword do not have examples | optional | not used | the lower bounds for the grid |
| GRID_MAXThis keyword do not have examples | optional | not used | the upper bounds for the grid |
| GRID_BINThis keyword do not have examples | optional | not used | the number of bins for the grid |
| GRID_SPACINGThis keyword do not have examples | optional | not used | the approximate grid spacing (to be used as an alternative or together with GRID_BIN) |
| INTERVALThis keyword do not have examples | optional | not used | set one dimensional INTERVAL |
| OUTHILLSThis keyword do not have examples | optional | not used | output file for hills |
| OUTHISTOThis keyword do not have examples | optional | not used | output file for histogram |
| INITSTRIDEThis keyword do not have examples | optional | not used | stride if you want an initial dump |
| STRIDEThis keyword do not have examples | optional | not used | stride when you do it on the fly |
| ISCLTOOLThis keyword do not have examples | optional | false | use via plumed command line: calculate at read phase and then go |
| PARALLELREADThis keyword do not have examples | optional | false | read parallel HILLS file |
| NEGBIASThis keyword do not have examples | optional | false | dump negative bias ( -bias ) instead of the free energy: needed in well tempered with flexible hills |
| NOHISTORYThis keyword do not have examples | optional | false | to be used with INITSTRIDE: it splits the bias/histogram in pieces without previous history |
| MINTOZEROThis keyword do not have examples | optional | false | translate the resulting bias/histogram to have the minimum to zero |
| FMTThis keyword do not have examples | optional | not used | the format that should be used to output real numbers |