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



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]

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]