HBP

Section to define the hbond wannier centre as a collective variables. [Edit on GitHub]

Subsections

• POINT

Keywords

• ATOMS

• NPOINTS

• RCUT

• SHIFT

Keyword descriptions

ATOMS: integer[3]

Keyword can be repeated.

Aliases: POINTS

Usage: ATOMS {integer} {integer} {integer}

Specifies the indexes of atoms/points defining the bond (Od, H, Oa). [Edit on GitHub]

NPOINTS: integer = -1

Usage: NPOINTS {integer}

The number of points in the path [Edit on GitHub]

RCUT: real = 2.80028518E-001 [angstrom]

Usage: RCUT

Parameter used for computing the cutoff radius for searching the wannier centres around an atom [Edit on GitHub]

SHIFT: real = 5.00000000E-001

Usage: SHIFT

Parameter used for shifting each term in the sum [Edit on GitHub]