Category:Molecular dynamics - Revision history

Csheldon: /* Lectures */

2026-03-27T09:39:16Z

Lectures

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	=== Lectures ===		=== Lectures ===
	*Lecture for an {{Video\|md:tomas:2022\|introduction to MD}}.		*Lecture for an {{Video\|md:tomas:2022\|introduction to MD}}.
	*Lecture on {{Video\|~~advance_md~~:tomas:2022\|advanced methods in MD}}.		*Lecture on {{Video\|advanced_md:tomas:2022\|advanced methods in MD}}.

	== References ==		== References ==

Csheldon: /* Tutorials */

2026-03-24T13:34:19Z

Tutorials

← Older revision		Revision as of 13:34, 24 March 2026
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	Many of the simulation methods described in this section are included in {{VASP}} as of version 5.2.12, and require {{VASP}} to be compiled with the [[Precompiler_flags\|preprocessor flag <code>-Dtbdyn</code>]]. This is usually the case because all [[makefile.include]] templates shipped with {{VASP}} since version 5.4.4 contain this flag by default.		Many of the simulation methods described in this section are included in {{VASP}} as of version 5.2.12, and require {{VASP}} to be compiled with the [[Precompiler_flags\|preprocessor flag <code>-Dtbdyn</code>]]. This is usually the case because all [[makefile.include]] templates shipped with {{VASP}} since version 5.4.4 contain this flag by default.

	== Tutorials ==		== Additional resources ==
	*Tutorial for ~~[https~~:~~//vasp.at/tutorials/latest/md/~~part1/ MD calculations].		=== Tutorials ===
	*Tutorial for ~~[https~~:~~//vasp.at/tutorials/latest/md/~~part2/ training a machine learning force field using MD].		*Tutorial for {{Tutorial\|md:part1\|MD calculations}}.
	*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 {{Tutorial\|md:part2\|training a machine learning force field using 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 chloromethane-chloride inversion {{Tutorial\|md:part3\|using the slow-growth approach, blue-moon ensemble, and constrained MD}}.
	*Lecture for an ~~[https~~:~~//youtu.be/8txbZcgm6pQ~~ introduction to 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 for an {{Video\|md:tomas:2022\|introduction to MD}}.
			*Lecture on {{Video\|advance_md:tomas:2022\|advanced methods in MD}}.

	== References ==		== References ==

Csheldon: /* Tutorials */

2026-01-12T09:21:28Z

Tutorials

← Older revision		Revision as of 09:21, 12 January 2026
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	*Tutorial for [https://vasp.at/tutorials/latest/md/part1/ MD calculations].		*Tutorial for [https://vasp.at/tutorials/latest/md/part1/ MD calculations].
	*Tutorial for [https://vasp.at/tutorials/latest/md/part2/ training a machine learning force field using MD].		*Tutorial for [https://vasp.at/tutorials/latest/md/part2/ training a machine learning force field using MD].
	*Tutorial for chloromethane-chloride inversion [https://www.vasp.at/tutorials/latest/md/part3/#MD-e08 using the slow-growth approach].		*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 for an [https://youtu.be/8txbZcgm6pQ introduction to MD].		*Lecture for an [https://youtu.be/8txbZcgm6pQ introduction to MD].
	*Lecture on [https://youtu.be/HVeamQOmM-s advanced methods of MD].		*Lecture on [https://youtu.be/HVeamQOmM-s advanced methods of MD].

Csheldon: /* Tutorials */

2026-01-12T09:19:19Z

Tutorials

← Older revision		Revision as of 09:19, 12 January 2026
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	*Tutorial for [https://vasp.at/tutorials/latest/md/part1/ MD calculations].		*Tutorial for [https://vasp.at/tutorials/latest/md/part1/ MD calculations].
	*Tutorial for [https://vasp.at/tutorials/latest/md/part2/ training a machine learning force field using MD].		*Tutorial for [https://vasp.at/tutorials/latest/md/part2/ training a machine learning force field using MD].
	*Tutorial for [https://www.vasp.at/tutorials/latest/md/part3/#MD-e08 ~~dynamic methods for chloromethane~~-~~chloride inversion~~].		*Tutorial for chloromethane-chloride inversion [https://www.vasp.at/tutorials/latest/md/part3/#MD-e08 using the slow-growth approach].

	*Lecture for an [https://youtu.be/8txbZcgm6pQ introduction to MD].		*Lecture for an [https://youtu.be/8txbZcgm6pQ introduction to MD].

Csheldon: /* How to */

2026-01-12T09:18:40Z

How to

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	*Monitoring of geometric parameters: [[MDALGO#Monitoring geometric parameters\|Monitoring geometric parameters]].		*Monitoring of geometric parameters: [[MDALGO#Monitoring geometric parameters\|Monitoring geometric parameters]].
	*Thermodynamic integration: [[:Category:Thermodynamic integration\|Thermodynamic integration]]		*Thermodynamic integration: [[:Category:Thermodynamic integration\|Thermodynamic integration]]
	*Thermodynamic integration with harmonic reference: [[Thermodynamic integration with harmonic reference]]
	*Thermal conductivity {{TAG\|Müller-Plathe method}}		*Thermal conductivity {{TAG\|Müller-Plathe method}}

Csheldon: /* Tutorials */

2026-01-12T09:17:56Z

Tutorials

← Older revision		Revision as of 09:17, 12 January 2026
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	*Tutorial for [https://vasp.at/tutorials/latest/md/part1/ MD calculations].		*Tutorial for [https://vasp.at/tutorials/latest/md/part1/ MD calculations].
	*Tutorial for [https://vasp.at/tutorials/latest/md/part2/ training a machine learning force field using MD].		*Tutorial for [https://vasp.at/tutorials/latest/md/part2/ training a machine learning force field using MD].
			*Tutorial for [https://www.vasp.at/tutorials/latest/md/part3/#MD-e08 dynamic methods for chloromethane-chloride inversion].

	*Lecture for an [https://youtu.be/8txbZcgm6pQ introduction to MD].		*Lecture for an [https://youtu.be/8txbZcgm6pQ introduction to MD].
	*Lecture on [https://youtu.be/HVeamQOmM-s advanced methods of MD].		*Lecture on [https://youtu.be/HVeamQOmM-s advanced methods of MD].

Singraber: /* Compilation */

2025-10-17T20:46:20Z

Compilation

← Older revision		Revision as of 20:46, 17 October 2025
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	== Compilation ==		== Compilation ==
	Many of the simulation methods described in this section are included in {{VASP}} as of version 5.2.12, and require {{VASP}} to be compiled with the [[Precompiler_flags\|preprocessor flag <code>-Dtbdyn</code>]]. This is usually the case because ~~since~~ all [[makefile.include]] templates shipped with {{VASP}} since version 5.4.4 contain this flag by default.		Many of the simulation methods described in this section are included in {{VASP}} as of version 5.2.12, and require {{VASP}} to be compiled with the [[Precompiler_flags\|preprocessor flag <code>-Dtbdyn</code>]]. This is usually the case because all [[makefile.include]] templates shipped with {{VASP}} since version 5.4.4 contain this flag by default.

	== Tutorials ==		== Tutorials ==

Singraber: /* Compilation */

2025-10-17T20:46:00Z

Compilation

← Older revision		Revision as of 20:46, 17 October 2025
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	== Compilation ==		== Compilation ==
	Many of the simulation methods described in this section are included in {{VASP}} as of version 5.2.12, and require {{VASP}} to be compiled with the [[Precompiler_flags\|preprocessor flag <code>-Dtbdyn</code>]]. This is usually the case because since ~~{{VASP}} 5.4.4~~ all [[makefile.include]] templates shipped with {{VASP}} contain this flag by default.		Many of the simulation methods described in this section are included in {{VASP}} as of version 5.2.12, and require {{VASP}} to be compiled with the [[Precompiler_flags\|preprocessor flag <code>-Dtbdyn</code>]]. This is usually the case because since all [[makefile.include]] templates shipped with {{VASP}} since version 5.4.4 contain this flag by default.

	== Tutorials ==		== Tutorials ==

Singraber: /* Compilation */

2025-10-17T20:45:10Z

Compilation

← Older revision		Revision as of 20:45, 17 October 2025
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	== Compilation ==		== Compilation ==
	Many of the simulation methods described in this section are included in {{VASP}} as of version 5.2.12, and require {{VASP}} to be compiled with the [[Precompiler_flags\|preprocessor flag <code>-Dtbdyn</code>]]. This is usually ~~already~~ the case because since {{VASP}} 5.4.4 all [[makefile.include]] templates shipped with {{VASP}} contain this flag by default.		Many of the simulation methods described in this section are included in {{VASP}} as of version 5.2.12, and require {{VASP}} to be compiled with the [[Precompiler_flags\|preprocessor flag <code>-Dtbdyn</code>]]. This is usually the case because since {{VASP}} 5.4.4 all [[makefile.include]] templates shipped with {{VASP}} contain this flag by default.

	== Tutorials ==		== Tutorials ==

Singraber: /* Compilation */

2025-10-17T20:27:50Z

Compilation

← Older revision		Revision as of 20:27, 17 October 2025
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	== Compilation ==		== Compilation ==
	~~'''IMPORTANT NOTE''': The~~ simulation methods described in this section are included in VASP as of version 5.2.12, and require VASP to be compiled with the ~~cpp flag~~ [[Precompiler_flags\|-Dtbdyn]] ~~that should be included in~~ the ~~corresponding line of~~ makefile~~, as for instance in the following example:~~		Many of the simulation methods described in this section are included in {{VASP}} as of version 5.2.12, and require {{VASP}} to be compiled with the [[Precompiler_flags\|preprocessor flag <code>-Dtbdyn</code>]]. This is usually already the case because since {{VASP}} 5.4.4 all [[makefile.include]] templates shipped with {{VASP}} contain this flag by default.
	~~CPP = $(CPP_) -DHOST=\"IFC9_fftw\" \~~
	~~-Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc \~~
	~~-Dtbdyn~~

	== Tutorials ==		== Tutorials ==

← Older revision		Revision as of 09:18, 12 January 2026
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	*Monitoring of geometric parameters: [[MDALGO#Monitoring geometric parameters\|Monitoring geometric parameters]].		*Monitoring of geometric parameters: [[MDALGO#Monitoring geometric parameters\|Monitoring geometric parameters]].
	*Thermodynamic integration: [[:Category:Thermodynamic integration\|Thermodynamic integration]]		*Thermodynamic integration: [[:Category:Thermodynamic integration\|Thermodynamic integration]]
	*Thermodynamic integration with harmonic reference: [[Thermodynamic integration with harmonic reference]]
	*Thermal conductivity {{TAG\|Müller-Plathe method}}		*Thermal conductivity {{TAG\|Müller-Plathe method}}