HBP

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

Subsections

Keywords

ATOMS

Type: integer[3]
Repeatable: yes
Aliases: POINTS
Usage: ATOMS {integer} {integer} {integer}

Description: Specifies the indexes of atoms/points defining the bond (Od, H, Oa).

NPOINTS

Type: integer
Default: -1
Usage: NPOINTS {integer}

Description: The number of points in the path

RCUT

Type: real
Default: 2.80028518E-001 [angstrom]
Usage: RCUT

Description: Parameter used for computing the cutoff radius for searching the wannier centres around an atom

SHIFT

Type: real
Default: 5.00000000E-001
Usage: SHIFT

Description: Parameter used for shifting each term in the sum