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Multiple Andersen thermostats

In the simulation with MDALGO=13, two or three subsystems defined by user are coupled with a corresponding number of independent Andersen thermostats. The POSCAR file must be organized such that the positions of atoms from the subsystem $ i+1$ are defined after those for the subsystem $ i$. The following flags must be supplied by the user:

NSUBSYS=[int array] - define the last atom for each subsystem (two or three values must be supplied).

TSUBSYS=[real array] - simulation temperature for each subsystem

PSUBSYS=[real array] - collision probability for atoms in each subsystem. Only the values from interval $ 0 \leq$ PSUBSYS $ \leq 1$ are allowed.

For instance, if total of 20 atoms is defined in the POSCAR file, whereby the initial 10 atoms belong to the subsystem 1, the next 7 atoms to the subsystem 2, and the last 3 atoms to the subsystem 3, the NSUBSYS should be defined as follows:

NSUBSYS= 10 17 20

Note that the last number in the previous example is actually redundant (clearly the last three atoms belong to the last subsystem) and does not have to be user-supplied.


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Next: Langevin thermostat Up: Additional thermostats Previous: Andersen thermostat   Contents   Index
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