This keyword specifies the temperature bath used in the molecular dynamic (MD) simulation.
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.
Berendsen thermostat is applied to the system as a whole.
The Nose-Hoover chain thermostat is applied
Local Langevin thermostat is applied individually to each atom.
Stochastic Velocity-Rescaling thermostat is applied to the system as a whole.
The Andersen thermostat is applied
Berendsen thermostat is applied individually to each atom
VAL=if (thermostat = SCALING) : number of steps between velocity resets / if (thermostat = BERENDSEN, LOCAL, LANGEVIN or STOCH_R) = Thermostat time constant in picoseconds[ps]. Default is = 0.5 ps.
Specifies the size of the chain used in the Nose-Hoover thermostat (i.e. the number of thermostats). The default value is NTHER = 4.
Specifies the desired temperature. The default value is TTHER = 500 K.
Specifies the frequence of the Nose-Hoover thermostat. The defaut value is FREQTH = 100 cm-1.
No temperature bath. This is the default