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.

Glossary of keywords and components
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

( 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