Category:Thermostats: Difference between revisions

Latest revision as of 10:03, 18 October 2023

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
Canonical (NVT)	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
Isobaric-isothermal (NpT)	not available	not available	ISIF=3	not available	not available	not available
Isoenthalpic-isobaric (NpH)	MDALGO=3, ISIF=3, LANGEVIN_GAMMA=LANGEVIN_GAMMA_L=0.0

The following 18 pages are in this category, out of 18 total.

@@ Line 1: / Line 1: @@
-This category consists of thermostats used in molecular dynamics calculations for the {{TAG|NVT ensemble}} and {{TAG|NpT ensemble}}.
+'''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.
-The user can choose between stochastic thermostats:
+Choose between stochastic '''thermostats''':
-*{{TAG|Andersen thermostat}}.
+*[[Andersen thermostat]]
-*{{TAG|Langevin thermostat}}.
+*[[Langevin thermostat]] (only available within [[NpT ensemble]])
-And deterministic:
+and deterministic '''thermostats''':
-*{{TAG|Nose-Hoover thermostat}}.
+*[[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]].}}
-'''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}}.
+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:
 {{Template:MDCOMBINATIONS}}
 [[Category:VASP|Thermostats]][[Category:Molecular dynamics]]