Category:Advanced molecular-dynamics sampling - Revision history

Csheldon: /* Additional resources */

2026-03-27T09:39:08Z

Additional resources

← Older revision		Revision as of 09:39, 27 March 2026
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	=== Tutorials ===		=== Tutorials ===
	*Tutorial for chloromethane-chloride inversion ~~[https~~:~~//www.vasp.at/tutorials/latest/md/part3/#MD-~~e08 using the slow-growth approach, blue-moon ensemble, and constrained MD].		*Tutorial for chloromethane-chloride inversion {{Tutorial\|md:e08\|using the slow-growth approach, blue-moon ensemble, and constrained MD}}.
	*Tutorial for a chemical reaction in a zeolite ~~[https~~:~~//vasp.at/tutorials/latest/transition_states/~~part3/ using the slow-growth approach, blue-moon ensemble, and constrained MD].		*Tutorial for a chemical reaction in a zeolite {{Tutorial\|transition_states:part3\|using the slow-growth approach, blue-moon ensemble, and constrained MD}}.
	*Lecture on ~~[https~~:~~//youtu~~.~~be/HVeamQOmM-s~~ advanced methods of MD].
			=== Lectures ===
			*Lecture on {{Video\|advanced_md:tomas:2022\|advanced methods of MD}}.
			*Lecture on {{Video\|dynamic:tomas:2025\|advanced methods of MD applied to a chemical reaction}}.

	== References ==		== References ==

	[[Category:VASP\|Advanced molecular-dynamics sampling]][[Category:Molecular dynamics\|Molecular dynamics]]		[[Category:VASP\|Advanced molecular-dynamics sampling]][[Category:Molecular dynamics\|Molecular dynamics]]

2026-03-19T15:59:50Z

Additional resources

← Older revision		Revision as of 15:59, 19 March 2026
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	=== How to ===		=== How to ===

	*[[Constrained ~~molecuar~~ dynamics calculations]].		*[[Constrained molecular dynamics calculations]].
	*[[Biased molecular dynamics calculations]]		*[[Biased molecular dynamics calculations]]
	*[[Interface pinning calculations]].		*[[Interface pinning calculations]].

2026-02-10T13:07:41Z

How to

← Older revision		Revision as of 13:07, 10 February 2026
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	*[[Interface pinning calculations]].		*[[Interface pinning calculations]].
	*[[Metadynamics calculations]].		*[[Metadynamics calculations]].
			**[[Nuclephile_Substitution_CH3Cl_-_mMD1 \| Chemical reaction using metadynamics - part 1]]
			**[[Nuclephile_Substitution_CH3Cl_-_mMD2 \| Chemical reaction using metadynamics - part 2]]
			**[[Nuclephile_Substitution_CH3Cl_-_mMD3 \| Chemical reaction using metadynamics - part 3]]
			<!--**How to for [[Using_metadynamics_to_train_a_machine-learned_force_field \| training a machine-learned force field (MLFF) using metadynamics for chloromethane-chloride inversion]].-->
	*[[Blue moon ensemble calculations]].		*[[Blue moon ensemble calculations]].
	*[[Slow-growth approach calculations]].		*[[Slow-growth approach calculations]].
	*[[Thermodynamic integration calculations]].		*[[Thermodynamic integration calculations]].
	~~<!--~~
	*How to for [[Using_metadynamics_to_train_a_machine-learned_force_field \| training a machine-learned force field (MLFF) using metadynamics for chloromethane-chloride inversion]].-->

	=== Tutorials ===		=== Tutorials ===

2026-02-10T13:04:31Z

How to

← Older revision		Revision as of 13:04, 10 February 2026
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	*[[Slow-growth approach calculations]].		*[[Slow-growth approach calculations]].
	*[[Thermodynamic integration calculations]].		*[[Thermodynamic integration calculations]].
			<!--
			*How to for [[Using_metadynamics_to_train_a_machine-learned_force_field \| training a machine-learned force field (MLFF) using metadynamics for chloromethane-chloride inversion]].-->

	=== Tutorials ===		=== Tutorials ===

2026-01-12T09:22:18Z

← Older revision		Revision as of 09:22, 12 January 2026
Line 54:		Line 54:
	*[[Thermodynamic integration calculations]].		*[[Thermodynamic integration calculations]].

	== Tutorials ==		=== Tutorials ===
	*Tutorial for chloromethane-chloride inversion [https://www.vasp.at/tutorials/latest/md/part3/#MD-e08 using the slow-growth approach, blue-moon ensemble, and constrained MD].		*Tutorial for chloromethane-chloride inversion [https://www.vasp.at/tutorials/latest/md/part3/#MD-e08 using the slow-growth approach, blue-moon ensemble, and constrained MD].
	*Tutorial for a chemical reaction in a zeolite [https://vasp.at/tutorials/latest/transition_states/part3/ using the slow-growth approach, blue-moon ensemble, and constrained MD].		*Tutorial for a chemical reaction in a zeolite [https://vasp.at/tutorials/latest/transition_states/part3/ using the slow-growth approach, blue-moon ensemble, and constrained MD].

2026-01-12T09:22:07Z

How to

← Older revision		Revision as of 09:22, 12 January 2026
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	*[[Thermodynamic integration]]		*[[Thermodynamic integration]]

	== How to ==		== Additional resources ==
			=== How to ===

	*[[Constrained molecuar dynamics calculations]].		*[[Constrained molecuar dynamics calculations]].
Line 52:		Line 53:
	*[[Slow-growth approach calculations]].		*[[Slow-growth approach calculations]].
	*[[Thermodynamic integration calculations]].		*[[Thermodynamic integration calculations]].

			== Tutorials ==
			*Tutorial for chloromethane-chloride inversion [https://www.vasp.at/tutorials/latest/md/part3/#MD-e08 using the slow-growth approach, blue-moon ensemble, and constrained MD].
			*Tutorial for a chemical reaction in a zeolite [https://vasp.at/tutorials/latest/transition_states/part3/ using the slow-growth approach, blue-moon ensemble, and constrained MD].
			*Lecture on [https://youtu.be/HVeamQOmM-s advanced methods of MD].

	== References ==		== References ==

	[[Category:VASP\|Advanced molecular-dynamics sampling]][[Category:Molecular dynamics\|Molecular dynamics]]		[[Category:VASP\|Advanced molecular-dynamics sampling]][[Category:Molecular dynamics\|Molecular dynamics]]

2025-02-25T13:55:15Z

← Older revision		Revision as of 13:55, 25 February 2025
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	Biased molecular dynamics are often used to calculate free energies or free energy differences.		Biased molecular dynamics are often used to calculate free energies or free energy differences.
	*{{TAG\|Biased molecular dynamics}}.		*{{TAG\|Biased molecular dynamics}}.


	=== Interface pinning ===		=== Interface pinning ===

2024-10-16T14:00:26Z

How to

← Older revision		Revision as of 14:00, 16 October 2024
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	*[[Blue moon ensemble calculations]].		*[[Blue moon ensemble calculations]].
	*[[Slow-growth approach calculations]].		*[[Slow-growth approach calculations]].
	*~~Thermodynamic integration:~~ [[~~:Category:Thermodynamic integration\|~~Thermodynamic integration]]		*[[Thermodynamic integration calculations]].

	== References ==		== References ==

	[[Category:VASP\|Advanced molecular-dynamics sampling]][[Category:Molecular dynamics\|Molecular dynamics]]		[[Category:VASP\|Advanced molecular-dynamics sampling]][[Category:Molecular dynamics\|Molecular dynamics]]

2024-10-16T13:56:38Z

Thermodynamic integration

← Older revision		Revision as of 13:56, 16 October 2024
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	Thermodynamic integration is usually used to compute free energy differences between different phases.		Thermodynamic integration is usually used to compute free energy differences between different phases.
			*[[Thermodynamic integration]]

	== How to ==		== How to ==

2024-10-16T13:53:42Z

How to

← Older revision		Revision as of 13:53, 16 October 2024
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	*[[Metadynamics calculations]].		*[[Metadynamics calculations]].
	*[[Blue moon ensemble calculations]].		*[[Blue moon ensemble calculations]].
	*Slow-growth approach~~: {{TAG\|Slow-growth approach}}~~.		*[[Slow-growth approach calculations]].
	*Thermodynamic integration: [[:Category:Thermodynamic integration\|Thermodynamic integration]]		*Thermodynamic integration: [[:Category:Thermodynamic integration\|Thermodynamic integration]]