Constrained molecular dynamics calculations - Revision history

Csheldon: Csheldon moved page Constrained molecuar dynamics calculations to Constrained molecular dynamics calculations: Misspelled title

2025-02-24T15:42:36Z

Csheldon moved page Constrained molecuar dynamics calculations to Constrained molecular dynamics calculations: Misspelled title

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Revision as of 15:42, 24 February 2025

Karsai at 09:59, 15 October 2024

2024-10-15T09:59:34Z

← Older revision		Revision as of 09:59, 15 October 2024
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	Geometric constraints are introduced by defining one or more entries with the STATUS parameter set to 0 in the {{FILE\|ICONST}}-file. Constraints can be used within a standard NVT or NpT MD setting introduced by {{TAG\|MDALGO}}=1\|2\|3. Note that fixing geometric parameters related to lattice vectors is not allowed within an NVT simulation (VASP would terminate with an error message). Constraints can be combined with restraints, time-dependent bias potentials ([[:Category:Metadynamics\|Metadynamics]]), monitored coordinates and other elements available within the context of MD.		Geometric constraints are introduced by defining one or more entries with the STATUS parameter set to 0 in the {{FILE\|ICONST}}-file. Constraints can be used within a standard NVT or NpT MD setting introduced by {{TAG\|MDALGO}}=1\|2\|3. Note that fixing geometric parameters related to lattice vectors is not allowed within an NVT simulation (VASP would terminate with an error message). Constraints can be combined with restraints, time-dependent bias potentials ([[:Category:Metadynamics\|Metadynamics]]), monitored coordinates and other elements available within the context of MD.

	[[Category:~~Constrained~~ molecular dynamics]][[Category:Howto]]		[[Category:Advanced molecular-dynamics sampling]][[Category:Howto]]

Karsai at 09:42, 15 October 2024

2024-10-15T09:42:06Z

← Older revision		Revision as of 09:42, 15 October 2024
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	~~== How to ==~~
	Geometric constraints are introduced by defining one or more entries with the STATUS parameter set to 0 in the {{FILE\|ICONST}}-file. Constraints can be used within a standard NVT or NpT MD setting introduced by {{TAG\|MDALGO}}=1\|2\|3. Note that fixing geometric parameters related to lattice vectors is not allowed within an NVT simulation (VASP would terminate with an error message). Constraints can be combined with restraints, time-dependent bias potentials ([[:Category:Metadynamics\|Metadynamics]]), monitored coordinates and other elements available within the context of MD.		Geometric constraints are introduced by defining one or more entries with the STATUS parameter set to 0 in the {{FILE\|ICONST}}-file. Constraints can be used within a standard NVT or NpT MD setting introduced by {{TAG\|MDALGO}}=1\|2\|3. Note that fixing geometric parameters related to lattice vectors is not allowed within an NVT simulation (VASP would terminate with an error message). Constraints can be combined with restraints, time-dependent bias potentials ([[:Category:Metadynamics\|Metadynamics]]), monitored coordinates and other elements available within the context of MD.

	[[Category:Constrained molecular dynamics]][[Category:Howto]]		[[Category:Constrained molecular dynamics]][[Category:Howto]]

Karsai: Created page with "== How to == Geometric constraints are introduced by defining one or more entries with the STATUS parameter set to 0 in the {{FILE|ICONST}}-file. Constraints can be used within a standard NVT or NpT MD setting introduced by {{TAG|MDALGO}}=1|2|3. Note that fixing geometric parameters related to lattice vectors is not allowed within an NVT simulation (VASP would terminate with an error message). Constraints can be combined with restraints, time-dependent bias potentials ([..."

2024-10-15T09:41:40Z

Created page with "== How to == Geometric constraints are introduced by defining one or more entries with the STATUS parameter set to 0 in the {{FILE|ICONST}}-file. Constraints can be used within a standard NVT or NpT MD setting introduced by {{TAG|MDALGO}}=1|2|3. Note that fixing geometric parameters related to lattice vectors is not allowed within an NVT simulation (VASP would terminate with an error message). Constraints can be combined with restraints, time-dependent bias potentials ([..."

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== How to ==
Geometric constraints are introduced by defining one or more entries with the STATUS parameter set to 0 in the {{FILE|ICONST}}-file. Constraints can be used within a standard NVT or NpT MD setting introduced by {{TAG|MDALGO}}=1|2|3. Note that fixing geometric parameters related to lattice vectors is not allowed within an NVT simulation (VASP would terminate with an error message). Constraints can be combined with restraints, time-dependent bias potentials ([[:Category:Metadynamics|Metadynamics]]), monitored coordinates and other elements available within the context of MD.

[[Category:Constrained molecular dynamics]][[Category:Howto]]