LENGTH |
|
| length integer
|
| length of the Nose-Hoover chain
|
| This optional keyword expects an integer. Default value: 3
|
YOSHIDA |
|
| Yoshida integer
|
| order of the yoshida integretor usef for the thermostat
|
| This optional keyword expects an integer. Default value: 3
|
TIMECON |
|
| timecon
| timeconstant of the thermostat chain
| | This optional keyword expects a real. Default unit: [fs], default value: 9.9999999999999989E+02
fs | MTS |
| | mts integer
| | number of multiple timesteps to be used for the NoseHoover chain
| | This optional keyword expects an integer. Default value: 2
| | variants: MULTIPLE_TIME_STEPS, MULT_T_STEPS | |