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Section REACTION_PATH

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%SUBSYS%COLVAR%REACTION_PATH.

Section defining a one dimensional reaction path in an Q-dimensional space of colvars. Constraining this colvar, allows to sample the space orthogonal to the reaction path, both in the Q-dimensional colvar and 3N-Q remaining coordinates. For the details of the function see cited literature. This section can not be repeated and can not be optional.

This section cites following reference: [Branduardi2007]

Subsections

Section keywords

Keyword descriptions

FUNCTION
FUNCTION (sin(T+2)+2*T)
Specifies the ith element of the vector valued function that defines the reaction path. This keyword needs to repeat exactly Q times, and the order must match the order of the colvars. The VARIABLE (e.g. T) which parametrises the curve can be used as the target of a constraint.
This optional keyword expects a string, and may repeat. Default value: 0
VARIABLE
VARIABLE T
Specifies the name of the variable that parametrises the FUNCTION defining the reaction path.
This optional keyword expects a word
LAMBDA
LAMBDA {real}
Specifies the exponent of the Gaussian used in the integral representation of the colvar.The shape of the space orthogonal to the reaction path is defined by this choice. In the limit of large values, it is given by the plane orthogonal to the path.In practice, modest values are required for stable numerical integration.
This required keyword expects a real. Default value: 5.0000000000000000E+00
STEP_SIZE
STEP_SIZE {real}
Step size in the numerical integration, a few thousand points are common, and the proper number also depends on LAMBDA.
This required keyword expects a real. Default value: 1.0000000000000000E-02
RANGE
RANGE
The range of VARIABLE used for the parametrisation.
This optional keyword expects precisely 2 reals


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