NORMALMODE

Controls the normal mode transformation [Edit on GitHub]

Keywords

• GAMMA

• MODEFACTOR

• Q_BEAD

• Q_CENTROID

Keyword descriptions

GAMMA: real = 8.00000000E+000

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: real = 1.00000000E+000

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

Q_BEAD: real = -1.00000000E+000

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

Q_CENTROID: real = -1.00000000E+000

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