Category:Thermostats: Difference between revisions
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*{{TAG|Nose-Hoover thermostat}}. | *{{TAG|Nose-Hoover thermostat}}. | ||
All thermostats are available in the {{TAG|NVT ensemble}} but currently only the {{TAG|Langevin thermostat}} is available for the {{TAG|NpT ensemble}}. | All three thermostats are available in the {{TAG|NVT ensemble}} but currently only the {{TAG|Langevin thermostat}} is available for the {{TAG|NpT ensemble}}. | ||
The following table gives an overview of the possible combination of ensembles and thermostats in VASP: | The following table gives an overview of the possible combination of ensembles and thermostats in VASP: | ||
Revision as of 14:09, 13 June 2019
This category consists of thermostats used in molecular dynamics calculations for the NVT ensemble and NpT ensemble.
The user can choose between stochastic thermostats:
And deterministic:
All three thermostats are available in the NVT ensemble but currently only the Langevin thermostat is available for the NpT ensemble.
The following table gives an overview of the possible combination of ensembles and thermostats in VASP:
Thermostat Ensemble Andersen Nose-Hoover Langevin NHC CSVR Multiple Andersen Microcanonical (NVE) MDALGO=1, ANDERSEN_PROB=0.0 Canonical (NVT) MDALGO=1 MDALGO=2 MDALGO=3 MDALGO=4 MDALGO=5 MDALGO=13 ISIF=2 ISIF=2 ISIF=2 ISIF=2 ISIF=2 ISIF=2 Isobaric-isothermal (NpT) not available not available MDALGO=3 not available not available not available ISIF=3 Isoenthalpic-isobaric (NpH) MDALGO=3, ISIF=3, LANGEVIN_GAMMA=LANGEVIN_GAMMA_L=0.0
Pages in category "Thermostats"
The following 18 pages are in this category, out of 18 total.