NORMALMODE

Controls the normal mode transformation [Edit on GitHub]

Keywords

• GAMMA

• MODEFACTOR

• Q_BEAD

• Q_CENTROID

Keyword descriptions

GAMMA

Type: real
Default: 8.00000000E+000

Description: mass scale factor for non-centroid degrees of freedom, naming convention according to Witt, 2008, https://doi.org/10.1063/1.3125009. [Edit on GitHub]

MODEFACTOR

Type: real
Default: 1.00000000E+000

Description: mass scale factor for non-centroid degrees of freedom [Edit on GitHub]

Q_BEAD

Type: real
Default: -1.00000000E+000

Description: Value of the thermostat mass of non-centroid degrees of freedom [Edit on GitHub]

Q_CENTROID

Type: real
Default: -1.00000000E+000

Description: Value of the thermostat mass of centroid degree of freedom [Edit on GitHub]