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Category:Ensembles

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This category stores the main tags and pages related to ensembles.

The following table gives an overview of the possible combination of ensembles and thermostats in VASP:

Thermostat
Ensemble Andersen Nose-Hoover Langevin Multiple Andersen
NVE MDALGO=0, SMASS=-3
NVT MDALGO=1 MDALGO=2 MDALGO=3 MDALGO=13
ISIF=2 ISIF=2 ISIF=2 ISIF=2
NpT not available not available MDALGO=3 not available
ISIF=3
NpH MDALGO=3, ISIF=3, LANGEVIN_GAMMA_L=0.0

Pages in category "Ensembles"

The following 5 pages are in this category, out of 5 total.