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| This is part of the function module |
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
There are currently no examples for this keyword.
| NUMERICAL_DERIVATIVES | ( default=off ) calculate the derivatives for these quantities numerically |
| ISCLTOOL | ( default=on ) use via plumed command line: calculate at read phase and then go |
| PARALLELREAD | ( default=off ) read parallel HILLS file |
| NEGBIAS | ( default=off ) dump negative bias ( -bias ) instead of the free energy: needed in well tempered with flexible hills |
| NOHISTORY | ( default=off ) to be used with INITSTRIDE: it splits the bias/histogram in pieces without previous history |
| MINTOZERO | ( default=off ) translate the resulting bias/histogram to have the minimum to zero |
| ARG | the input for this action is the scalar output from one or more other actions. The particular scalars that you will use are referenced using the label of the action. If the label appears on its own then it is assumed that the Action calculates a single scalar value. The value of this scalar is thus used as the input to this new action. If * or *.* appears the scalars calculated by all the proceeding actions in the input file are taken. Some actions have multi-component outputs and each component of the output has a specific label. For example a DISTANCE action labelled dist may have three components x, y and z. To take just the x component you should use dist.x, if you wish to take all three components then use dist.*.More information on the referencing of Actions can be found in the section of the manual on the PLUMED Getting Started. Scalar values can also be referenced using POSIX regular expressions as detailed in the section on Regular Expressions. To use this feature you you must compile PLUMED with the appropriate flag. You can use multiple instances of this keyword i.e. ARG1, ARG2, ARG3... |
| HILLSFILES | source file for hills creation(may be the same as HILLS) |
| HISTOFILES | source file for histogram creation(may be the same as HILLS) |
| HISTOSIGMA | sigmas for binning when the histogram correction is needed |
| PROJ | only with sumhills: the projection on the CVs |
| KT | only with sumhills: the kt factor when projection on CVs |
| GRID_MIN | the lower bounds for the grid |
| GRID_MAX | the upper bounds for the grid |
| GRID_BIN | the number of bins for the grid |
| GRID_SPACING | the approximate grid spacing (to be used as an alternative or together with GRID_BIN) |
| INTERVAL | set one dimensional INTERVAL |
| OUTHILLS | output file for hills |
| OUTHISTO | output file for histogram |
| INITSTRIDE | stride if you want an initial dump |
| STRIDE | stride when you do it on the fly |
| FMT | the format that should be used to output real numbers |
1.8.17