PILE

References: Ceriotti2010

Controls the PI Langevin Equation thermostat. Needs the exact harmonic integrator. May lead to unphysical motions if constraint e.g. FIXED_ATOMS, is applied. RESTART_HELIUM section has to be .FALSE. when restarting the PIGLET job. [Edit on GitHub]

Subsections

RNG_INIT

Keywords

LAMBDA
TAU
THERMOSTAT_ENERGY

Keyword descriptions

LAMBDA: real = 5.00000000E-001 

Usage: LAMBDA {real}

Scaling of friction to mode coupling [Edit on GitHub]

TAU: real = 2.41888433E+001 [fs]

Usage: TAU {real}

Time constant for centroid motion. If zero or negative the centroid is not thermostated. [Edit on GitHub]

THERMOSTAT_ENERGY: real = 0.00000000E+000 

Usage: THERMOSTAT_ENERGY {real}

Thermostat energy for conserved quantity. Only useful in restart files. [Edit on GitHub]