NpH ensemble - Revision history

Singraber at 08:01, 24 October 2025

2025-10-24T08:01:31Z

← Older revision		Revision as of 08:01, 24 October 2025
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	''' Instructions for setting up a NpH ensemble '''		''' Instructions for setting up a NpH ensemble '''

	To run an NpH [[Molecular dynamics calculations\|molecular-dynamics]] simulation {{~~TAGO~~\|MDALGO\|3}} has to be used. The {{TAG\|LANGEVIN_GAMMA}} and {{TAG\|LANGEVIN_GAMMA_L}} have to be zero to disable any thermostatting. By setting the tag {{~~TAGO~~\|LANGEVIN_GAMMA\|0}} the friction term and		To run an NpH [[Molecular dynamics calculations\|molecular-dynamics]] simulation {{TAG\|MDALGO\|3}} has to be used. The {{TAG\|LANGEVIN_GAMMA}} and {{TAG\|LANGEVIN_GAMMA_L}} have to be zero to disable any thermostatting. By setting the tag {{TAG\|LANGEVIN_GAMMA\|0}} the friction term and
	the stochastic term of the [[Langevin thermostat]] will be zero, such that the velocities are determined by the Hellmann-Feynman forces or machine-learned force fields only. Setting the tag {{~~TAGO~~\|LANGEVIN_GAMMA_L\|0}},		the stochastic term of the [[Langevin thermostat]] will be zero, such that the velocities are determined by the Hellmann-Feynman forces or machine-learned force fields only. Setting the tag {{TAG\|LANGEVIN_GAMMA_L\|0}},
	removes the stochastic term and the friction term from the barostat, resulting in a box update		removes the stochastic term and the friction term from the barostat, resulting in a box update
	depending solely on the kinetic stress tensor. The inertia of lattice degrees-of-freedom is controlled with the {{TAG\|PMASS}} tag.		depending solely on the kinetic stress tensor. The inertia of lattice degrees-of-freedom is controlled with the {{TAG\|PMASS}} tag.

Jona at 13:06, 31 March 2025

2025-03-31T13:06:48Z

← Older revision		Revision as of 13:06, 31 March 2025
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	#INCAR molecular-dynamics tags NpH ensemble		#INCAR molecular-dynamics tags NpH ensemble
	{{TAGBL\|IBRION}} = 0 # choose molecular-dynamics		{{TAGBL\|IBRION}} = 0 # choose molecular-dynamics
	{{TAGBL\|MDALGO}} = 3 # using ~~Andersen~~ thermostat		{{TAGBL\|MDALGO}} = 3 # using Langevin thermostat
	{{TAGBL\|ISIF}} = 3 # compute stress tensor and allow change of box volume/shape		{{TAGBL\|ISIF}} = 3 # compute stress tensor and allow change of box volume/shape
	{{TAGBL\|TEBEG}} = 300 # set temperature		{{TAGBL\|TEBEG}} = 300 # set temperature

Jona at 10:04, 31 March 2025

2025-03-31T10:04:09Z

← Older revision		Revision as of 10:04, 31 March 2025
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	{{TAGBL\|IBRION}} = 0 # choose molecular-dynamics		{{TAGBL\|IBRION}} = 0 # choose molecular-dynamics
	{{TAGBL\|MDALGO}} = 3 # using Andersen thermostat		{{TAGBL\|MDALGO}} = 3 # using Andersen thermostat
	{{TAGBL\|ISIF}} = 3 # compute stress tensor ~~but do not~~ change box volume/shape		{{TAGBL\|ISIF}} = 3 # compute stress tensor and allow change of box volume/shape
	{{TAGBL\|TEBEG}} = 300 # set temperature		{{TAGBL\|TEBEG}} = 300 # set temperature
	{{TAGBL\|NSW}} = 10000 # number of time steps		{{TAGBL\|NSW}} = 10000 # number of time steps

Singraber at 10:38, 21 November 2023

2023-11-21T10:38:04Z

← Older revision		Revision as of 10:38, 21 November 2023
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	The [[NpH ensemble]] (isoenthalpic–isobaric ensemble) is a [[:Category:Ensembles\|statistical ensemble]] that is used to study material properties under the conditions of a constant particle number N, a pressure p fluctuating around an equilibrium pressure <math> \langle p \rangle </math> and a enthalpy H ~~fluctuating around an equilibrium value <math> \langle H \rangle </math>~~. This page describes how to sample the NpH ensemble from a [[Molecular dynamics calculations\|molecular-dynamics]] run.		The [[NpH ensemble]] (isoenthalpic–isobaric ensemble) is a [[:Category:Ensembles\|statistical ensemble]] that is used to study material properties under the conditions of a constant particle number N, a pressure p fluctuating around an equilibrium pressure <math> \langle p \rangle </math> and a conserved enthalpy H (up to numerical inaccuracies). This page describes how to sample the NpH ensemble from a [[Molecular dynamics calculations\|molecular-dynamics]] run.

	''' Instructions for setting up a NpH ensemble '''		''' Instructions for setting up a NpH ensemble '''

	To run an NpH [[Molecular dynamics calculations\|molecular-dynamics]] simulation ~~the [[Langevin thermostat]]~~ has to be used. The {{TAG\|LANGEVIN_GAMMA}} and {{TAG\|LANGEVIN_GAMMA_L\|}} have to be zero ~~because otherwise an [[NpT ensemble]] will be simulated~~. By setting the tag {{~~TAG~~\|LANGEVIN_GAMMA}}=0 the friction term and		To run an NpH [[Molecular dynamics calculations\|molecular-dynamics]] simulation {{TAGO\|MDALGO\|3}} has to be used. The {{TAG\|LANGEVIN_GAMMA}} and {{TAG\|LANGEVIN_GAMMA_L}} have to be zero to disable any thermostatting. By setting the tag {{TAGO\|LANGEVIN_GAMMA\|0}} the friction term and
	the stochastic term of the [[Langevin thermostat]] will be zero, such that the velocities are determined by the Hellmann-Feynman forces or machine-learned force fields only. Setting the tag {{~~TAG~~\|LANGEVIN_GAMMA_L\|}}=0,		the stochastic term of the [[Langevin thermostat]] will be zero, such that the velocities are determined by the Hellmann-Feynman forces or machine-learned force fields only. Setting the tag {{TAGO\|LANGEVIN_GAMMA_L\|0}},
	removes the stochastic term and the friction term from the barostat, resulting in a box update		removes the stochastic term and the friction term from the barostat, resulting in a box update
	depending solely on the kinetic stress tensor.		depending solely on the kinetic stress tensor. The inertia of lattice degrees-of-freedom is controlled with the {{TAG\|PMASS}} tag.

	{\|class="wikitable" style="margin:aut		{\|class="wikitable" style="margin:aut
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	\|style="text-align:center;"\| {{TAG\|LANGEVIN_GAMMA_L}} \|\| style="text-align:center;"\| 0		\|style="text-align:center;"\| {{TAG\|LANGEVIN_GAMMA_L}} \|\| style="text-align:center;"\| 0
	\|-		\|-
	\|style="text-align:center;"\| {{TAG\|LANGEVIN_GAMMA}} \|\| style="text-align:center;"\| 0		\|style="text-align:center;"\| {{TAG\|LANGEVIN_GAMMA}} \|\| style="text-align:center;"\| 0
			\|-
			\| optional tags to set \|\| style="text-align:center;"\| {{TAG\|PMASS}}
	\|}		\|}

Huebsch: Huebsch moved page Construction:NpH ensemble to NpH ensemble without leaving a redirect

2023-04-24T11:38:37Z

Huebsch moved page Construction:NpH ensemble to NpH ensemble without leaving a redirect

← Older revision	Revision as of 11:38, 24 April 2023
(No difference)

Karsai at 11:23, 29 August 2022

2022-08-29T11:23:30Z

← Older revision		Revision as of 11:23, 29 August 2022
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	''' Instructions for setting up a NpH ensemble '''		''' Instructions for setting up a NpH ensemble '''

	To run a NpH [[Molecular dynamics calculations\|molecular-dynamics]] simulation the [[Langevin thermostat]] has to be used. The {{TAG\|LANGEVIN_GAMMA}} and {{TAG\|LANGEVIN_GAMMA_L\|}} have to be zero because otherwise a NpT		To run an NpH [[Molecular dynamics calculations\|molecular-dynamics]] simulation the [[Langevin thermostat]] has to be used. The {{TAG\|LANGEVIN_GAMMA}} and {{TAG\|LANGEVIN_GAMMA_L\|}} have to be zero because otherwise an [[NpT ensemble]] will be simulated. By setting the tag {{TAG\|LANGEVIN_GAMMA}}=0 the friction term and
	ensemble will be simulated. By setting the tag {{TAG\|LANGEVIN_GAMMA}}=0 the friction term and		the stochastic term of the [[Langevin thermostat]] will be zero, such that the velocities are determined by the Hellmann-Feynman forces or machine-learned force fields only. Setting the tag {{TAG\|LANGEVIN_GAMMA_L\|}}=0,
	the stochastic term of the [[Langevin thermostat]] will be zero, such that the velocities are determined by the Hellmann-Feynman forces or ~~Machine~~-learned force fields only. Setting the tag {{TAG\|LANGEVIN_GAMMA_L\|}}=0,
	removes the stochastic term and the friction term from the barostat, resulting in a box update		removes the stochastic term and the friction term from the barostat, resulting in a box update
	depending solely on the kinetic stress tensor.		depending solely on the kinetic stress tensor.
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	\|}		\|}

	It is recommended to equilibrate the system of interest with a [[NpT_ensemble\|NPT]] [[Molecular dynamics calculations\|molecular-dynamics]] run before starting the NpH run. A general guide for molecular-dynamics simulations can be found on the [[Molecular dynamics calculations\|molecular-dynamics]] page.		It is recommended to equilibrate the system of interest with an [[NpT_ensemble\|NPT]] [[Molecular dynamics calculations\|molecular-dynamics]] run before starting the NpH run. A general guide for molecular-dynamics simulations can be found on the [[Molecular dynamics calculations\|molecular-dynamics]] page.

	''An example {{FILE\|INCAR}} file for the NpH ensemble''		''An example {{FILE\|INCAR}} file for the NpH ensemble''

Jona at 15:38, 11 August 2022

2022-08-11T15:38:02Z

← Older revision		Revision as of 15:38, 11 August 2022
Line 25:		Line 25:
	''An example {{FILE\|INCAR}} file for the NpH ensemble''		''An example {{FILE\|INCAR}} file for the NpH ensemble''

	#INCAR molecular-dynamics tags ~~NVE~~ ensemble		#INCAR molecular-dynamics tags NpH ensemble
	{{TAGBL\|IBRION}} = 0 # choose molecular-dynamics		{{TAGBL\|IBRION}} = 0 # choose molecular-dynamics
	{{TAGBL\|MDALGO}} = 3 # using Andersen thermostat		{{TAGBL\|MDALGO}} = 3 # using Andersen thermostat

Jona at 15:27, 11 August 2022

2022-08-11T15:27:23Z

← Older revision		Revision as of 15:27, 11 August 2022
Line 37:		Line 37:

	==Related tags and articles==		==Related tags and articles==
	[[Molecular dynamics calculations\|Molecular-dynamics calculations]], {{TAG\|ISIF}}, {{TAG\|MDALGO}}, [[:Category:Ensembles\|Ensembles]]		[[Molecular dynamics calculations\|Molecular-dynamics calculations]], {{TAG\|ISIF}}, {{TAG\|MDALGO}}, {{TAG\|LANGEVIN_GAMMA}}, {{TAG\|LANGEVIN_GAMMA_L}}, [[:Category:Ensembles\|Ensembles]]

	[[Category:Molecular dynamics]][[Category:Ensembles]][[Category:Thermostats]]		[[Category:Molecular dynamics]][[Category:Ensembles]][[Category:Thermostats]]

Jona at 15:26, 11 August 2022

2022-08-11T15:26:13Z

← Older revision		Revision as of 15:26, 11 August 2022
Line 1:		Line 1:
	The [[NpH ensemble]] (isoenthalpic–isobaric ensemble) is a [[:Category:Ensembles\|statistical ensemble]] that is used to study material properties under the conditions of a constant particle number N, a pressure p fluctuating around an equilibrium pressure p and a enthalpy H fluctuating around an equilibrium value H. This page describes how to sample the NpH ensemble from a [[Molecular dynamics calculations\|molecular-dynamics]] run.		The [[NpH ensemble]] (isoenthalpic–isobaric ensemble) is a [[:Category:Ensembles\|statistical ensemble]] that is used to study material properties under the conditions of a constant particle number N, a pressure p fluctuating around an equilibrium pressure <math> \langle p \rangle </math> and a enthalpy H fluctuating around an equilibrium value <math> \langle H \rangle </math>. This page describes how to sample the NpH ensemble from a [[Molecular dynamics calculations\|molecular-dynamics]] run.

	''' Instructions for setting up a NpH ensemble '''		''' Instructions for setting up a NpH ensemble '''
Line 34:		Line 34:
	{{TAGBL\|LANGEVIN_GAMMA}} = 0.0 0.0 # setting friction and stochastic term of Langevin thermostat zero		{{TAGBL\|LANGEVIN_GAMMA}} = 0.0 0.0 # setting friction and stochastic term of Langevin thermostat zero
	{{TAGBL\|LANGEVIN_GAMMA_L}} = 0.0 # setting friction and stochastic term of Langevin barostat zero		{{TAGBL\|LANGEVIN_GAMMA_L}} = 0.0 # setting friction and stochastic term of Langevin barostat zero

	{{NB\|mind\| This {{FILE\|INCAR}} file only contains the parameters for the molecular-dynamics part. The [[Electronic minimization\|electronic minimization]] or the [[Machine-learned force fields\|machine learning]] tags have to be added.}}		{{NB\|mind\| This {{FILE\|INCAR}} file only contains the parameters for the molecular-dynamics part. The [[Electronic minimization\|electronic minimization]] or the [[Machine-learned force fields\|machine learning]] tags have to be added.}}

Jona at 13:31, 11 August 2022

2022-08-11T13:31:42Z

← Older revision		Revision as of 13:31, 11 August 2022
Line 3:		Line 3:
	''' Instructions for setting up a NpH ensemble '''		''' Instructions for setting up a NpH ensemble '''

	To run a NpH [[Molecular dynamics calculations\|molecular-dynamics]] ~~run~~ the [[Langevin thermostat]] has to be used. The {{TAG\|LANGEVIN_GAMMA}} and {{TAG\|LANGEVIN_GAMMA_L\|}} have to be zero because otherwise a NpT		To run a NpH [[Molecular dynamics calculations\|molecular-dynamics]] simulation the [[Langevin thermostat]] has to be used. The {{TAG\|LANGEVIN_GAMMA}} and {{TAG\|LANGEVIN_GAMMA_L\|}} have to be zero because otherwise a NpT
	ensemble will simulated. By setting the tag {{TAG\|LANGEVIN_GAMMA}}=0 the friction term and		ensemble will be simulated. By setting the tag {{TAG\|LANGEVIN_GAMMA}}=0 the friction term and
	the stochastic term of the [[Langevin thermostat]] will be zero, such that the velocities are determined by the Hellmann-Feynman forces or Machine-learned force fields only. Setting the tag {{TAG\|LANGEVIN_GAMMA_L\|}}=0,		the stochastic term of the [[Langevin thermostat]] will be zero, such that the velocities are determined by the Hellmann-Feynman forces or Machine-learned force fields only. Setting the tag {{TAG\|LANGEVIN_GAMMA_L\|}}=0,
	removes the stochastic term and the friction term from the barostat, resulting in a ~~volume~~ update		removes the stochastic term and the friction term from the barostat, resulting in a box update
	depending solely on the kinetic stress tensor.		depending solely on the kinetic stress tensor.

Line 21:		Line 21:
	\|}		\|}

	It is recommended to equilibrate the system of interest with a [[NpT_ensemble\|NPT]] [[Molecular dynamics calculations\|molecular-dynamics]] run. A general guide for molecular-dynamics simulations can be found on the [[Molecular dynamics calculations\|molecular-dynamics]] page.		It is recommended to equilibrate the system of interest with a [[NpT_ensemble\|NPT]] [[Molecular dynamics calculations\|molecular-dynamics]] run before starting the NpH run. A general guide for molecular-dynamics simulations can be found on the [[Molecular dynamics calculations\|molecular-dynamics]] page.

	''An example {{FILE\|INCAR}} file for the NpH ensemble''		''An example {{FILE\|INCAR}} file for the NpH ensemble''

← Older revision		Revision as of 13:06, 31 March 2025
Line 28:		Line 28:
	#INCAR molecular-dynamics tags NpH ensemble		#INCAR molecular-dynamics tags NpH ensemble
	{{TAGBL\|IBRION}} = 0 # choose molecular-dynamics		{{TAGBL\|IBRION}} = 0 # choose molecular-dynamics
	{{TAGBL\|MDALGO}} = 3 # using ~~Andersen~~ thermostat		{{TAGBL\|MDALGO}} = 3 # using Langevin thermostat
	{{TAGBL\|ISIF}} = 3 # compute stress tensor and allow change of box volume/shape		{{TAGBL\|ISIF}} = 3 # compute stress tensor and allow change of box volume/shape
	{{TAGBL\|TEBEG}} = 300 # set temperature		{{TAGBL\|TEBEG}} = 300 # set temperature

← Older revision		Revision as of 10:04, 31 March 2025
Line 29:		Line 29:
	{{TAGBL\|IBRION}} = 0 # choose molecular-dynamics		{{TAGBL\|IBRION}} = 0 # choose molecular-dynamics
	{{TAGBL\|MDALGO}} = 3 # using Andersen thermostat		{{TAGBL\|MDALGO}} = 3 # using Andersen thermostat
	{{TAGBL\|ISIF}} = 3 # compute stress tensor ~~but do not~~ change box volume/shape		{{TAGBL\|ISIF}} = 3 # compute stress tensor and allow change of box volume/shape
	{{TAGBL\|TEBEG}} = 300 # set temperature		{{TAGBL\|TEBEG}} = 300 # set temperature
	{{TAGBL\|NSW}} = 10000 # number of time steps		{{TAGBL\|NSW}} = 10000 # number of time steps