Category:Thermostats: Difference between revisions
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[[Category:VASP|Thermostats]][[Category:Molecular | '''Thermostats''' are used in [[MD|molecular-dynamics calculations]] within the [[NVT ensemble]] and [[NpT ensemble]] in order to apply a certain temperature to the ionic degrees of freedom. | ||
Choose between stochastic '''thermostats''': | |||
*[[Andersen thermostat]] | |||
*[[Langevin thermostat]] | |||
*[[CSVR thermostat]] | |||
and deterministic '''thermostats''': | |||
*[[Nose-Hoover thermostat]] | |||
*[[Nose-Hoover-chain thermostat]] | |||
{{NB|mind|All '''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: | |||
{{Template:MDCOMBINATIONS}} | |||
[[Category:VASP|Thermostats]][[Category:Molecular dynamics]] | |||
Latest revision as of 10:14, 24 February 2025
Thermostats are used in molecular-dynamics calculations within the NVT ensemble and NpT ensemble in order to apply a certain temperature to the ionic degrees of freedom.
Choose between stochastic thermostats:
and deterministic thermostats:
| Mind: All 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.