MDBATH

This keyword specifies the temperature bath used in the molecular dynamic (MD) simulation.

SCAL

The velocities are scaled in order to control the temperature. This option is only meaningful for very large systems of for the first equilibration steps of a trajectory.

BERE

Berendsen thermostat is applied to the system as a whole.

LOCA

Berendsen thermostat is applied individually to each atom

NOSE

The Nose-Hoover chain thermostat is applied

VAL=

if (thermostat = SCALING) : number of steps between velocity resets / if (thermostat = BERENDSEN or LOCAL) = Thermostat time constant in picoseconds[ps]. Default is = 0.5 ps.

NTHER=

Specifies the size of the chain used in the Nose-Hoover thermostat (i.e. the number of thermostats). The default value is NTHER = 4.

FREQTH=

Specifies the frequence of the Nose-Hoover thermostat. The defaut value is FREQTH = 100 cm-1.

NONE

No temperature bath. This is the default