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Section NOSE

Index of all sections. This section is located at __ROOT__%MOTION%MD%THERMOSTAT%NOSE.

paramameters of the Nose Hoover thermostat chain. This section can not be repeated and can not be optional.

This section cites following references: [NOSE1984] [NOSE1984b]

Subsections

Section keywords

Keyword descriptions

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


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