Another option for thermalizing the Drude model is to use the
│ │ │ │ -temperature-grouped Nose-Hoover (TGNH) thermostat proposed by (Son).
│ │ │ │ +temperature-grouped Nose-Hoover (TGNH) thermostat proposed by (Son).
│ │ │ │ This is implemented as fix tgnvt/drude and fix tgnpt/drude.
│ │ │ │ It separates the kinetic energy into three contributions:
│ │ │ │ the molecular center of mass (COM) motion, the motion of atoms or atom-Drude pairs relative to molecular COMs,
│ │ │ │ and the relative motion of atom-Drude pairs.
│ │ │ │ An independent Nose-Hoover chain is applied to each type of motion.
│ │ │ │ When TGNH is used, the temperatures of molecular, atomic and Drude motion can be printed out with thermo_style command command.
│ │ │ │
│ │ │ │ Description
│ │ │ │ These commands are variants of the Nose-Hoover fix styles fix nvt and fix npt for thermalized Drude polarizable
│ │ │ │ models. They apply temperature-grouped Nose-Hoover thermostat (TGNH)
│ │ │ │ -proposed by (Son). When there are fast vibrational
│ │ │ │ +proposed by (Son). When there are fast vibrational
│ │ │ │ modes with frequencies close to Drude oscillators (e.g. double bonds or
│ │ │ │ out-of-plane torsions), this thermostat can provide better kinetic
│ │ │ │ energy equipartitioning.
│ │ │ │ The difference between TGNH and the original Nose-Hoover thermostat is that,
│ │ │ │ TGNH separates the kinetic energy of the group into three contributions:
│ │ │ │ molecular center of mass (COM) motion,
│ │ │ │ motion of COM of atom-Drude pairs or non-polarizable atoms relative to molecular COM,
│ │ │ ├── ./usr/share/doc/lammps/html/objects.inv
│ │ │ │ ├── Sphinx inventory
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