ABP:Collective Variables

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Each collective variable employed by the Adaptive Biasing Potential (ABP) method is provided in a separate [CV] section. These sections are placed either in a special group, {ABP} by default, when the collective variables are defined in the main control file, or in the {MAIN} group of a separate file. The name of the group or the file is controlled by the fabpdef option in the [files] section.

[CV]

Key	Default value	Type	Description
name		string	The name of a collective variable from the list of general collective variables. For details, see Collective variables.
min_value		real	The minimum value of the CV range. The value is specified in the natural unit of the selected collective variable and is internally converted to PMFLib internal units. This key is mandatory.
max_value		real	The maximum value of the CV range. The value is specified in the natural unit of the selected collective variable and is internally converted to PMFLib internal units. This key is mandatory, and its value must be greater than min_value.
nbins		integer	The number of bins used to discretise the CV range between min_value and max_value. This key is mandatory, and its value must be greater than zero.
width		real	The width of the Gaussian mollifier used to smooth the population along this collective variable. The value is specified in the natural unit of the selected collective variable and is internally converted to PMFLib internal units. This key is mandatory, and its value must be greater than zero.

Keys in bold are mandatory.

NOTE: A collective variable employed by the ABP method cannot be controlled by a managed path operating in driven mode.