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---------------- top of file: nbc.inM --------------------
NOSE (NOSE/MOLD (a4))
58.9332 400. 1273. 5.0 (Masse, delta t, T, nose-frequency)
58.9332 400. 1273. 5.0
58.9332 400. 1273. 5.0
58.9332 400. 1273. 5.0
58.9332 400. 1273. 5.0
58.9332 400. 1273. 5.0
------------------- bottom of file ------------------------
Interpretive comments on this file are as follows.
- line 1:
- format(a4,f5.2)
MINMOD Modus of the calculation
MOLD Performs next molecular dynamics timestep
NOSE Performs next molecular dynamics timestep using a
NOSE thermostat
- line 2:
- free format
MASS Atomic mass of ith atom
TIMESTEP Time step of MD (in atomic units, depends on highest
vibrational frequencies)
TEMP Simulation Temperature (K)
NOSF Nose-frequency
- >>>line 2:
- must be repeated for every atom
2000-04-11