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Input for Molecular dynamics:

---------------- 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