next up previous contents index
Next: RANDOM_SEED Up: INCAR tags Previous: MDALGO   Contents   Index


In molecular dynamics with an Andersen thermostat (MDALGO=1$ \vert$11), the temperature is maintained via random collisions of atoms with the heat-bath. The collision probability defined as the average number of collisions per atom and a time-step can be specified using ANDERSEN_PROB:

ANDERSEN_PROB=$ 0 \leq$ [real] $ \leq 1$


Obviously, the setting ANDERSEN_PROB=0 (i.e. no collisions with the heat-bath) generates microcanonical ($ NVE$) ensemble.

N.B. Requests for support are to be addressed to: