Section ALCHEMICAL_CHANGE

• Controls the calculation of delta free energies with the alchemical change method.

• Section path: CP2K_INPUT / MOTION / FREE_ENERGY / ALCHEMICAL_CHANGE

• This section cannot be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • EPS_CONV
  • NEQUIL_STEPS
  • PARAMETER
  • WEIGHTING_FUNCTION

• Keyword descriptions

  EPS_CONV
  	EPS_CONV <REAL>
  	Set the relative tolerance for the convergence of the free energy derivative
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-02

  NEQUIL_STEPS
  	NEQUIL_STEPS <INTEGER>
  	Set the number of equilibration steps, skipped to compute averages
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  PARAMETER
  	PARAMETERS K
  	Defines the perturbing parameter of the alchemical change tranformation
  	This required keyword cannot be repeated and it expects precisely one word.

  WEIGHTING_FUNCTION
  	WEIGHTING_FUNCTION (E1+E2-LOG(E1/E2))
  	Specifies the weighting function (umbrella potential, part of the mixing function)
  	This optional keyword cannot be repeated and it expects precisely one string.
  	Default value: 0