ICONST - Revision history

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

Karsai: /* Related tags and articles */

2024-10-15T09:28:51Z

Jona: /* Related tags and articles */

2024-01-25T10:17:11Z

Tbucko at 12:00, 19 December 2022

2022-12-19T12:00:42Z

← Older revision		Revision as of 12:00, 19 December 2022
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	S 1 1 0		S 1 1 0

	The advantage of this format is that the coefficients M and N (see above the definition of W) can be set for each distance separately. Moreover, this format allows for an intuitive definition of scaled sums of and differences between multiple coordination numbers simply via a suitable choice of coefficients linked with S.		The advantage of this format is that the coefficients M and N (see above the definition of W) can be set for each distance separately. Moreover, this format allows for an easy and intuitive definition of scaled sums of (and/or differences between) multiple coordination numbers - simply via a suitable choice of coefficients linked with S, which can be positive, negative, or zero.

	=== Restrictions on the volume and/or shape of the simulation cell ===		=== Restrictions on the volume and/or shape of the simulation cell ===

← 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]]

← 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]]

← 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]]