ICONST - Revision history

Csheldon: /* Related tags and articles */

2026-05-28T13:25:10Z

Related tags and articles

← Older revision		Revision as of 13:25, 28 May 2026
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	{{TAG\|MDALGO}}, {{FILE\|REPORT}}		{{TAG\|MDALGO}}, {{FILE\|REPORT}}

	~~----~~		==References==

	[[Category:Files]][[Category:Input files]][[Category:Symmetry]][[Category:Molecular dynamics]][[Category:Advanced molecular-dynamics sampling]][[Category:Ensemble properties]]		[[Category:Files]][[Category:Input files]][[Category:Symmetry]][[Category:Molecular dynamics]][[Category:Advanced molecular-dynamics sampling]][[Category:Ensemble properties]]

Singraber: /* Settings for status */

2025-12-16T14:00:04Z

Settings for status

← Older revision		Revision as of 14:00, 16 December 2025
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	* <code>status</code> = 0: the coordinate is constrained.		* <code>status</code> = 0: the coordinate is constrained.
	* <code>status</code> = 4: the coordinate is affected by a Fermi-type step function		* <code>status</code> = 4: the coordinate is affected by a Fermi-type step function
	* <code>status</code> = 5: the coordinate defines the collective variable in metadynamics		* <code>status</code> = 5: the coordinate defines the collective variable in [[Metadynamics_calculations\|metadynamics]]
	* <code>status</code> = 7: the coordinate is monitored. Optionally, set the upper and/or lower limits for the coordinates by means of the {{TAG\|VALUE_MAX}} and {{TAG\|VALUE_MIN}} tags, respectively.		* <code>status</code> = 7: the coordinate is monitored. Optionally, set the upper and/or lower limits for the coordinates by means of the {{TAG\|VALUE_MAX}} and {{TAG\|VALUE_MIN}} tags, respectively.
	* <code>status</code> = 8: the coordinate is affected by a harmonic potential ({{TAG\|SPRING_R0}}, {{TAG\|SPRING_K}})		* <code>status</code> = 8: the coordinate is affected by a harmonic potential ({{TAG\|SPRING_R0}}, {{TAG\|SPRING_K}})

Singraber: /* Settings for status */

2025-12-16T13:59:07Z

Settings for status

← Older revision		Revision as of 13:59, 16 December 2025
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	* <code>status</code> = 5: the coordinate defines the collective variable in metadynamics		* <code>status</code> = 5: the coordinate defines the collective variable in metadynamics
	* <code>status</code> = 7: the coordinate is monitored. Optionally, set the upper and/or lower limits for the coordinates by means of the {{TAG\|VALUE_MAX}} and {{TAG\|VALUE_MIN}} tags, respectively.		* <code>status</code> = 7: the coordinate is monitored. Optionally, set the upper and/or lower limits for the coordinates by means of the {{TAG\|VALUE_MAX}} and {{TAG\|VALUE_MIN}} tags, respectively.
	* <code>status</code> = 8: the coordinate is affected by a harmonic potential		* <code>status</code> = 8: the coordinate is affected by a harmonic potential ({{TAG\|SPRING_R0}}, {{TAG\|SPRING_K}})

	== Use cases and examples ==		== Use cases and examples ==

Kresse: updated description for X, Y, Z and cX, cY, CZ

2025-11-05T13:10:04Z

updated description for X, Y, Z and cX, cY, CZ

← Older revision		Revision as of 13:10, 5 November 2025
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	*<code>flag</code> = P: ratio of length of the bond between atoms <code>item(1)</code> and <code>item(2)</code> and the length of the bond between atoms <code>item(3)</code> and <code>item(4)</code>		*<code>flag</code> = P: ratio of length of the bond between atoms <code>item(1)</code> and <code>item(2)</code> and the length of the bond between atoms <code>item(3)</code> and <code>item(4)</code>
	*<code>flag</code> = W: function <math>\frac{1-\left(R/c\right)^M}{1-\left(R/c\right)^{N}}</math> with <math>R</math> being the bond length (in <math>\AA</math>) between the atoms <code>item(1)</code> and <code>item(2)</code>, <math>c</math> is the reference bond length specified as <code>item(3)</code>, and the exponents <math>M</math> and <math>N</math> are defined as <code>item(4)</code> and <code>item(5)</code>, respectively.		*<code>flag</code> = W: function <math>\frac{1-\left(R/c\right)^M}{1-\left(R/c\right)^{N}}</math> with <math>R</math> being the bond length (in <math>\AA</math>) between the atoms <code>item(1)</code> and <code>item(2)</code>, <math>c</math> is the reference bond length specified as <code>item(3)</code>, and the exponents <math>M</math> and <math>N</math> are defined as <code>item(4)</code> and <code>item(5)</code>, respectively.
	*<code>flag</code> = X, Y, and Z: fractional (direct) ~~coordinates linked~~ with the lattice vectors <math>a</math>, <math>b</math>, and <math>c</math>.		*<code>flag</code> = X, Y, and Z: fractional (direct) coordinate of atom <code>item(1)</code> associated with the lattice vectors <math>a</math>, <math>b</math>, and <math>c</math>.
	*<code>flag</code> = cX, cY, and cZ: Cartesian ~~coordinates~~ <math>x</math>, <math>y</math>, and <math>z</math>.		*<code>flag</code> = cX, cY, and cZ: Cartesian coordinate of atom <code>item(1)</code> in the Cartesian directions <math>x</math>, <math>y</math>, and <math>z</math>, respectively.
	*<code>flag</code> = LR: length of lattice vector <code>item(1)</code>		*<code>flag</code> = LR: length of lattice vector <code>item(1)</code>
	*<code>flag</code> = LA: angle between lattice vectors <code>item(1)</code> and <code>item(2)</code>		*<code>flag</code> = LA: angle between lattice vectors <code>item(1)</code> and <code>item(2)</code>

Singraber at 07:51, 24 October 2025

2025-10-24T07:51:34Z

← Older revision		Revision as of 07:51, 24 October 2025
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	S 0 0 0 2.0 0.0 -1.0 0		S 0 0 0 2.0 0.0 -1.0 0
	S 0 0 0 0.0 4.0 -3.0 0		S 0 0 0 0.0 4.0 -3.0 0
	{{NB\|mind\| Note that {{TAG\|ICONST}} can only be used in molecular dynamics simulations {{~~TAGO~~\|IBRION\|0}}.}}		{{NB\|mind\| Note that {{TAG\|ICONST}} can only be used in molecular dynamics simulations {{TAG\|IBRION\|0}}.}}
	==Related tags and articles==		==Related tags and articles==
	{{TAG\|SHAKETOL}},		{{TAG\|SHAKETOL}},

Huebsch: /* Settings for status */

2025-10-21T12:49:21Z

Settings for status

← Older revision		Revision as of 12:49, 21 October 2025
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	* <code>status</code> = 4: the coordinate is affected by a Fermi-type step function		* <code>status</code> = 4: the coordinate is affected by a Fermi-type step function
	* <code>status</code> = 5: the coordinate defines the collective variable in metadynamics		* <code>status</code> = 5: the coordinate defines the collective variable in metadynamics
	* <code>status</code> = 7: the coordinate is monitored		* <code>status</code> = 7: the coordinate is monitored. Optionally, set the upper and/or lower limits for the coordinates by means of the {{TAG\|VALUE_MAX}} and {{TAG\|VALUE_MIN}} tags, respectively.
	* <code>status</code> = 8: the coordinate is affected by a harmonic potential		* <code>status</code> = 8: the coordinate is affected by a harmonic potential

Jona at 15:26, 14 February 2025

2025-02-14T15:26:06Z

← Older revision		Revision as of 15:26, 14 February 2025
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	S 0 0 0 2.0 0.0 -1.0 0		S 0 0 0 2.0 0.0 -1.0 0
	S 0 0 0 0.0 4.0 -3.0 0		S 0 0 0 0.0 4.0 -3.0 0
			{{NB\|mind\| Note that {{TAG\|ICONST}} can only be used in molecular dynamics simulations {{TAGO\|IBRION\|0}}.}}
	==Related tags and articles==		==Related tags and articles==
	{{TAG\|SHAKETOL}},		{{TAG\|SHAKETOL}},

Karsai: /* Related tags and articles */

2024-10-16T14:13:02Z

Related tags and articles

← Older revision		Revision as of 14:13, 16 October 2024
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	----		----

	[[Category:Files]][[Category:Input files]][[Category:Symmetry]][[Category:Molecular dynamics]][[Category:Advanced molecular-dynamics sampling]][[Category:Ensemble properties~~]][[Category:Biased molecular dynamics~~]]		[[Category:Files]][[Category:Input files]][[Category:Symmetry]][[Category:Molecular dynamics]][[Category:Advanced molecular-dynamics sampling]][[Category:Ensemble properties]]

Karsai: /* Related tags and articles */

2024-10-15T09:28:51Z

Related tags and articles

← Older revision		Revision as of 09:28, 15 October 2024
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	----		----

	[[Category:Files]][[Category:Input files]][[Category:Symmetry]][[Category:Molecular dynamics]][[Category:Ensemble properties]][[Category:Biased molecular dynamics]]		[[Category:Files]][[Category:Input files]][[Category:Symmetry]][[Category:Molecular dynamics]][[Category:Advanced molecular-dynamics sampling]][[Category:Ensemble properties]][[Category:Biased molecular dynamics]]

Jona: /* Related tags and articles */

2024-01-25T10:17:11Z

Related tags and articles

← Older revision		Revision as of 10:17, 25 January 2024
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	==Related tags and articles==		==Related tags and articles==
	{{TAG\|MDALGO}}, {{~~TAG~~\|REPORT}}		{{TAG\|SHAKETOL}},
			{{TAG\|SHAKEMAXITER}},
			{{TAG\|MDALGO}}, {{FILE\|REPORT}}

	----		----

	[[Category:Files]][[Category:Input files]][[Category:Symmetry]][[Category:Molecular dynamics]][[Category:Ensemble properties]][[Category:Biased molecular dynamics]]		[[Category:Files]][[Category:Input files]][[Category:Symmetry]][[Category:Molecular dynamics]][[Category:Ensemble properties]][[Category:Biased molecular dynamics]]