Category:Thermostats: Difference between revisions
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*{{TAG|Nose-Hoover thermostat}}. | *{{TAG|Nose-Hoover thermostat}}. | ||
*{{TAG| | *Nose-Hoover chains ({{TAG|NHC thermostat}}). | ||
'''Mind''':All three thermostats are available in the {{TAG|NVT ensemble}} but currently only the {{TAG|Langevin thermostat}} is available for the {{TAG|NpT ensemble}}. | '''Mind''':All three thermostats are available in the {{TAG|NVT ensemble}} but currently only the {{TAG|Langevin thermostat}} is available for the {{TAG|NpT ensemble}}. | ||
Revision as of 07:11, 22 April 2023
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:
- Nose-Hoover thermostat.
- Nose-Hoover chains (NHC thermostat).
Mind: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.