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Section ALCHEMICAL_CHANGE

Index of all sections. This section is located at __ROOT__%MOTION%FREE_ENERGY%ALCHEMICAL_CHANGE.

Controls the calculation of delta free energies with the alchemical change method. This section can not be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

PARAMETER
PARAMETERS k
Defines the perturbing parameter of the alchemical change tranformation
This required keyword expects a word
WEIGHTING_FUNCTION
WEIGHTING_FUNCTION (E1+E2-LOG(E1/E2))
Specifies the weighting function (umbrella potential, part of the mixing function)
This optional keyword expects a string. Default value: 0
EPS_CONV
EPS_CONV
Set the relative tolerance for the convergence of the free energy derivative
This optional keyword expects a real. Default value: 1.0000000000000000E-02
NEQUIL_STEPS
NEQUIL_STEPS
Set the number of equilibration steps, skipped to compute averages
This optional keyword expects an integer. Default value: 0


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