SPRING V0 - Revision history

Schlipf: /* Related tags and articles */

2025-03-07T13:40:49Z

Karsai at 14:16, 16 October 2024

2024-10-16T14:16:32Z

← Older revision		Revision as of 14:16, 16 October 2024
Line 28:		Line 28:
	{{TAG\|Biased molecular dynamics}}		{{TAG\|Biased molecular dynamics}}
	----		----
	[[Category:~~Molecular dynamics~~]][[Category:Advanced molecular-dynamics sampling~~]][[Category:Biased molecular dynamics~~]]		[[Category:INCAR]][[Category:Advanced molecular-dynamics sampling]]

Karsai: /* Related tags and articles */

2024-10-15T09:32:30Z

Huebsch at 06:58, 24 April 2023

2023-04-24T06:58:10Z

← Older revision		Revision as of 06:58, 24 April 2023
Line 1:		Line 1:
	{{DISPLAYTITLE:SPRING_V0}}		{{DISPLAYTITLE:SPRING_V0}}
	{{TAGDEF\|SPRING_V0\|[real (array)]}}		{{TAGDEF\|SPRING_V0\|[real (array)]}}
			{{DEF\|SPRING_V0\|0\|for all coordinates with <code>status{{=}}8</code> in {{FILE\|ICONST}}.}}

	Description: Consider the bias potential of the form:		Description: Rate at which the bias potential is shifted in <math>uc/fs</math>.
			----
			Consider the bias potential for a [[:Category:Molecular dynamics\|molecular-dynamics]] (MD) run of the form:

	<math>		::<math>
	\tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \;		\tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M_8}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2, \;
	</math>		</math>

	where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>)~~, which~~ are defined in the {{FILE\|ICONST}}-file by setting the status to 8.		where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>). The coordinates are defined in the {{FILE\|ICONST}} file by setting the <code>status=8</code>.
	Optionally, the position of minimum (<math>\xi_{0\mu}</math>) can be shifted at a constant rate <math>\dot{\xi}_{\mu}</math> every MD step, i.e.		Optionally, the position of minimum (<math>\xi_{0\mu}</math>) can be shifted at a constant rate <math>\dot{\xi}_{\mu}</math> every MD step, i.e.,

	<math>		::<math>
	\xi_{0\mu}(t+\Delta t) = \xi_{0\mu}(t) + \dot{\xi}_{\mu}(q)\Delta t \;		\xi_{0\mu}(t+\Delta t) = \xi_{0\mu}(t) + \dot{\xi}_{\mu}(q)\Delta t, \;
	</math>		</math>

Line 18:		Line 21:
	The rate <math>\dot{\xi}_{\mu}</math> can be defined via the parameter {{TAG\|SPRING_V0}} and its units are <math>uc/fs</math>, where <math>uc</math> corresponds to the units of the coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...).		The rate <math>\dot{\xi}_{\mu}</math> can be defined via the parameter {{TAG\|SPRING_V0}} and its units are <math>uc/fs</math>, where <math>uc</math> corresponds to the units of the coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...).
	The number of items defined via {{TAG\|SPRING_V0}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message.		The number of items defined via {{TAG\|SPRING_V0}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message.


	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|SPRING_K}}		{{TAG\|SPRING_K}},
	{{TAG\|SPRING_R0}}		{{TAG\|SPRING_R0}},
	{{FILE\|ICONST}}		{{FILE\|ICONST}},
	{{TAG\|Biased molecular dynamics}}		{{TAG\|Biased molecular dynamics}}
			----
			[[Category:Molecular dynamics]][[Category:Biased molecular dynamics]]

Tbucko at 08:42, 11 April 2023

2023-04-11T08:42:49Z

← Older revision		Revision as of 08:42, 11 April 2023
Line 3:		Line 3:

	Description: Consider the bias potential of the form:		Description: Consider the bias potential of the form:

	<math>		<math>
	\tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \;		\tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \;
	</math>		</math>

	where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE\|ICONST}}-file by setting the status to 8.		where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE\|ICONST}}-file by setting the status to 8.
	Optionally, the position of minimum (<math>\xi_{0\mu}</math>) can be shifted at a constant rate <math>\dot{\xi}_{\mu}</math> every MD step, i.e.		Optionally, the position of minimum (<math>\xi_{0\mu}</math>) can be shifted at a constant rate <math>\dot{\xi}_{\mu}</math> every MD step, i.e.

	<math>		<math>
	\xi_{0\mu}(t+\Delta t) = \xi_{0\mu}(t) + \dot{\xi}_{\mu}(q)\Delta t \;		\xi_{0\mu}(t+\Delta t) = \xi_{0\mu}(t) + \dot{\xi}_{\mu}(q)\Delta t \;
	</math>		</math>

	where <math>\Delta t</math> is the time step used in MD ({{TAG\|POTIM}}).		where <math>\Delta t</math> is the time step used in MD ({{TAG\|POTIM}}).
	The rate <math>\dot{\xi}_{\mu}</math> can be defined via the parameter {{TAG\|SPRING_V0}} and its units are <math>uc/fs</math>, where <math>uc</math> corresponds to the units of the coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...).		The rate <math>\dot{\xi}_{\mu}</math> can be defined via the parameter {{TAG\|SPRING_V0}} and its units are <math>uc/fs</math>, where <math>uc</math> corresponds to the units of the coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...).

Tbucko at 08:42, 11 April 2023

2023-04-11T08:42:19Z

← Older revision		Revision as of 08:42, 11 April 2023
Line 7:		Line 7:
	</math>		</math>
	where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE\|ICONST}}-file by setting the status to 8.		where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE\|ICONST}}-file by setting the status to 8.
	Optionally, the position of minimum (<math>\xi_{0\mu}</math>) can be shifted at a constant rate <math>\dot{\xi}_{\mu}</math>, i.e.		Optionally, the position of minimum (<math>\xi_{0\mu}</math>) can be shifted at a constant rate <math>\dot{\xi}_{\mu}</math> every MD step, i.e.
	<math>		<math>
	\xi_{0\mu}(t+\Delta t) = \xi_{0\mu}(t)\dot{\xi}_{\mu}(q) \;		\xi_{0\mu}(t+\Delta t) = \xi_{0\mu}(t) + \dot{\xi}_{\mu}(q)\Delta t \;
	</math>		</math>
			where <math>\Delta t</math> is the time step used in MD ({{TAG\|POTIM}}).
			The rate <math>\dot{\xi}_{\mu}</math> can be defined via the parameter {{TAG\|SPRING_V0}} and its units are <math>uc/fs</math>, where <math>uc</math> corresponds to the units of the coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...).

	~~The parameter {{TAG\|SPRING_V0}} defines the rate at which the position of minimum (~~<math>\~~xi_{0\mu}~~</math>~~) of~~ the ~~harmonic bias potential of the form:~~
	~~<math>~~
	~~\tilde{V}~~(~~\xi_1,\dots,\xi_~~{~~M_8}) = \sum_~~{~~\mu=1}^{M}\frac{1}{2}\kappa_{\mu~~} ~~(\xi_{\mu~~}(q)~~-\xi_{0\mu})^2 \;~~
	~~</math>~~
	~~is shifted,~~
	~~where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (~~<math>\~~xi_~~{\mu}~~(q)~~</math>~~), which are~~ defined in the ~~{{FILE\|ICONST}}-file by setting the status to 8.~~
	~~The units of~~ {{TAG\|SPRING_V0}} are <math>uc/fs</math>, where <math>uc</math> corresponds to the units of the coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...).
	The number of items defined via {{TAG\|SPRING_V0}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message.		The number of items defined via {{TAG\|SPRING_V0}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message.

Tbucko at 08:38, 11 April 2023

2023-04-11T08:38:25Z

← Older revision		Revision as of 08:38, 11 April 2023
Line 2:		Line 2:
	{{TAGDEF\|SPRING_V0\|[real (array)]}}		{{TAGDEF\|SPRING_V0\|[real (array)]}}

	Description: The parameter {{TAG\|SPRING_V0}} defines the rate at which the position of minimum (<math>\xi_{0\mu}</math>) of the harmonic bias potential of the form:		Description: Consider the bias potential of the form:
			<math>
			\tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \;
			</math>
			where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE\|ICONST}}-file by setting the status to 8.
			Optionally, the position of minimum (<math>\xi_{0\mu}</math>) can be shifted at a constant rate <math>\dot{\xi}_{\mu}</math>, i.e.
			<math>
			\xi_{0\mu}(t+\Delta t) = \xi_{0\mu}(t)\dot{\xi}_{\mu}(q) \;
			</math>



			The parameter {{TAG\|SPRING_V0}} defines the rate at which the position of minimum (<math>\xi_{0\mu}</math>) of the harmonic bias potential of the form:
	<math>		<math>
	\tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \;		\tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \;
Line 9:		Line 21:
	where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE\|ICONST}}-file by setting the status to 8.		where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE\|ICONST}}-file by setting the status to 8.
	The units of {{TAG\|SPRING_V0}} are <math>uc/fs</math>, where <math>uc</math> corresponds to the units of the coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...).		The units of {{TAG\|SPRING_V0}} are <math>uc/fs</math>, where <math>uc</math> corresponds to the units of the coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...).
	The number of items defined via {{TAG\|~~SPRING_V~~}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message.		The number of items defined via {{TAG\|SPRING_V0}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message.

Tbucko at 08:34, 11 April 2023

2023-04-11T08:34:16Z

← Older revision		Revision as of 08:34, 11 April 2023
Line 8:		Line 8:
	is shifted,		is shifted,
	where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE\|ICONST}}-file by setting the status to 8.		where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE\|ICONST}}-file by setting the status to 8.
	The units of {{TAG\|SPRING_V0}} ~~correspond~~ to the units of coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...).		The units of {{TAG\|SPRING_V0}} are <math>uc/fs</math>, where <math>uc</math> corresponds to the units of the coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...).
	The number of items defined via {{TAG\|SPRING_V}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message.		The number of items defined via {{TAG\|SPRING_V}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message.

Tbucko: Created page with "{{DISPLAYTITLE:SPRING_V0}} {{TAGDEF|SPRING_V0|[real (array)]}} Description: The parameter {{TAG|SPRING_V0}} defines the rate at which the position of minimum ( $\xi_{0\mu..."$

2023-04-11T08:31:21Z

Created page with "{{DISPLAYTITLE:SPRING_V0}} {{TAGDEF|SPRING_V0|[real (array)]}} Description: The parameter {{TAG|SPRING_V0}} defines the rate at which the position of minimum (<math>\xi_{0\mu..."

New page

{{DISPLAYTITLE:SPRING_V0}}
{{TAGDEF|SPRING_V0|[real (array)]}}

Description: The parameter {{TAG|SPRING_V0}} defines the rate at which the position of minimum (<math>\xi_{0\mu}</math>) of the harmonic bias potential of the form:
<math>
\tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \;
</math>
is shifted,
where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE|ICONST}}-file by setting the status to 8.
The units of {{TAG|SPRING_V0}} correspond to the units of coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...).
The number of items defined via {{TAG|SPRING_V}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message.

== Related tags and articles ==
{{TAG|SPRING_K}}
{{TAG|SPRING_R0}}
{{FILE|ICONST}}
{{TAG|Biased molecular dynamics}}

← Older revision		Revision as of 13:40, 7 March 2025
Line 28:		Line 28:
	{{TAG\|Biased molecular dynamics}}		{{TAG\|Biased molecular dynamics}}
	----		----
	[[Category:INCAR]][[Category:Advanced molecular-dynamics sampling]]		[[Category:INCAR tag]][[Category:Advanced molecular-dynamics sampling]]

← Older revision		Revision as of 09:32, 15 October 2024
Line 28:		Line 28:
	{{TAG\|Biased molecular dynamics}}		{{TAG\|Biased molecular dynamics}}
	----		----
	[[Category:Molecular dynamics]][[Category:Biased molecular dynamics]]		[[Category:Molecular dynamics]][[Category:Advanced molecular-dynamics sampling]][[Category:Biased molecular dynamics]]

SPRING V0 - Revision history

Schlipf: /* Related tags and articles */

Karsai at 14:16, 16 October 2024

Karsai: /* Related tags and articles */

Huebsch at 06:58, 24 April 2023

Tbucko at 08:42, 11 April 2023

Tbucko at 08:42, 11 April 2023

Tbucko at 08:38, 11 April 2023

Tbucko at 08:34, 11 April 2023

Tbucko: Created page with "{{DISPLAYTITLE:SPRING_V0}} {{TAGDEF|SPRING_V0|[real (array)]}} Description: The parameter {{TAG|SPRING_V0}} defines the rate at which the position of minimum (\xi_{0\mu..."

Tbucko: Created page with "{{DISPLAYTITLE:SPRING_V0}} {{TAGDEF|SPRING_V0|[real (array)]}} Description: The parameter {{TAG|SPRING_V0}} defines the rate at which the position of minimum ( $\xi_{0\mu..."$