Section HBP

• Section to define the hbond wannier centre as a collective variables.

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / COLVAR / HBP

• This section cannot be repeated and cannot be optional.

• Subsections

  • POINT

• Keywords

  • ATOMS
  • NPOINTS
  • RCUT
  • SHIFT

• Keyword descriptions

  ATOMS
  	ATOMS {INTEGER} {INTEGER} {INTEGER}
  	Specifies the indexes of atoms/points defining the bond (Od, H, Oa).
  	This required keyword can be repeated and it expects precisely 3 integers.
  	Alias names for this keyword: POINTS

  NPOINTS
  	NPOINTS {INTEGER}
  	The number of points in the path
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  RCUT
  	RCUT <REAL>
  	Parameter used for computing the cutoff radius for searching the wannier centres around an atom
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.80028518E-01
  	Default unit: [angstrom]

  SHIFT
  	SHIFT <REAL>
  	Parameter used for shifting each term in the sum
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E-01