PENALTYPOT - Revision history

Karsai at 14:14, 16 October 2024

2024-10-16T14:14:28Z

← Older revision		Revision as of 14:14, 16 October 2024
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	[[Category:Files]][[Category:Input files~~]][[Category:Molecular dynamics~~]][[Category:Advanced molecular-dynamics sampling~~]][[Category:Biased molecular dynamics~~]]		[[Category:Files]][[Category:Input files]][[Category:Advanced molecular-dynamics sampling]]

Karsai: /* Related tags and articles */

2024-10-15T09:33:39Z

Karsai: /* Related tags and articles */

2023-10-18T10:52:59Z

Huebsch at 06:48, 24 April 2023

2023-04-24T06:48:26Z

← Older revision		Revision as of 06:48, 24 April 2023
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			File that defines the bias potential for a [[:Category:Biased molecular dynamics\|biased molecular-dynamics]] run.

	At the beginning of each metadynamics simulation, VASP attempts to read the file {{TAG\|PENALTYPOT}} containing the bias potential acting on the geometric parameters with <code>STATUS=5</code> defined in the {{TAG\|ICONST}} file. In analogy to the time-dependent bias potential generated in metadynamics, the bias potential is defined as a superposition of Gaussian hills. Each line in the {{TAG\|PENALTYPOT}} file represents one (multidimensional) Gaussian:		At the beginning of each metadynamics simulation, VASP attempts to read the file {{TAG\|PENALTYPOT}} containing the bias potential acting on the geometric parameters with <code>STATUS=5</code> defined in the {{TAG\|ICONST}} file. In analogy to the time-dependent bias potential generated in metadynamics, the bias potential is defined as a superposition of Gaussian hills. Each line in the {{TAG\|PENALTYPOT}} file represents one (multidimensional) Gaussian:

	<math>x_1 x_2 ... x_m h w </math>		::<math>x_1 x_2 ... x_m h w </math>,

			where <math>x_1</math> to <math>x_m</math> stand for the position in the space of active coordinates, and <math>h</math> and <math>w</math> are the height and width of the Gaussian, respectively. Note that both positive and negative values are allowed for the parameter <math>h</math>.

	where <math>x_1</math> to <math>x_m</math> stand for the position in the space of active coordinates, and <math>h</math> and <math>w</math> are the height and width of the Gaussian, respectively (note that both positive and negative values are allowed for the parameter <math>h</math>). For example, if two active coordinates with <code>STATUS=5</code> are defined in the {{TAG\|ICONST}} file:		For example, if two active coordinates with <code>STATUS=5</code> are defined in the {{TAG\|ICONST}} file:
	R 1 5 5		R 1 5 5
	R 1 6 5		R 1 6 5
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	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|MDALGO}},{{TAG\|ICONST}}		{{TAG\|MDALGO}}, {{TAG\|ICONST}}

	----		----
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:Files]][[Category:Input files]][[Category:Biased molecular dynamics]]		[[Category:Files]][[Category:Input files]][[Category:Molecular dynamics]][[Category:Biased molecular dynamics]]

Karsai at 11:18, 7 October 2022

2022-10-07T11:18:30Z

← Older revision		Revision as of 11:18, 7 October 2022
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	At the beginning of each metadynamics simulation, VASP attempts to read the file {{TAG\|PENALTYPOT}} containing the bias potential acting on the geometric parameters with STATUS=5 defined in the {{TAG\|ICONST}} file. In analogy to the time-dependent bias potential generated in metadynamics, the bias potential is defined as a superposition of Gaussian hills. Each line in the {{TAG\|PENALTYPOT}} file represents one (multidimensional) Gaussian:		At the beginning of each metadynamics simulation, VASP attempts to read the file {{TAG\|PENALTYPOT}} containing the bias potential acting on the geometric parameters with <code>STATUS=5</code> defined in the {{TAG\|ICONST}} file. In analogy to the time-dependent bias potential generated in metadynamics, the bias potential is defined as a superposition of Gaussian hills. Each line in the {{TAG\|PENALTYPOT}} file represents one (multidimensional) Gaussian:

	<math>x_1 x_2 ... x_m h w </math>		<math>x_1 x_2 ... x_m h w </math>

Karsai at 11:18, 7 October 2022

2022-10-07T11:18:10Z

← Older revision		Revision as of 11:18, 7 October 2022
Line 3:		Line 3:
	<math>x_1 x_2 ... x_m h w </math>		<math>x_1 x_2 ... x_m h w </math>

	where <math>x_1</math> to <math>x_m</math> stand for the position in the space of active coordinates, and <math>h</math> and <math>w</math> are the height and width of the Gaussian, respectively (note that both positive and negative values are allowed for the parameter <math>h</math>). For example, if two active coordinates with ~~{{TAG\|~~STATUS}}=5 are defined in the {{TAG\|ICONST}} file:		where <math>x_1</math> to <math>x_m</math> stand for the position in the space of active coordinates, and <math>h</math> and <math>w</math> are the height and width of the Gaussian, respectively (note that both positive and negative values are allowed for the parameter <math>h</math>). For example, if two active coordinates with <code>STATUS=5</code> are defined in the {{TAG\|ICONST}} file:
	R 1 5 5		R 1 5 5
	R 1 6 5		R 1 6 5

Karsai at 11:17, 7 October 2022

2022-10-07T11:17:17Z

← Older revision		Revision as of 11:17, 7 October 2022
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	At the beginning of each metadynamics simulation, VASP attempts to read the file {{TAG\|PENALTYPOT}} containing the bias potential acting on the geometric parameters with ~~{{TAG\|~~STATUS}}=5 defined in the {{TAG\|ICONST}} file. In analogy to the time-dependent bias potential generated in metadynamics, the bias potential is defined as a superposition of Gaussian hills. Each line in the {{TAG\|PENALTYPOT}} file represents one (multidimensional) Gaussian:		At the beginning of each metadynamics simulation, VASP attempts to read the file {{TAG\|PENALTYPOT}} containing the bias potential acting on the geometric parameters with STATUS=5 defined in the {{TAG\|ICONST}} file. In analogy to the time-dependent bias potential generated in metadynamics, the bias potential is defined as a superposition of Gaussian hills. Each line in the {{TAG\|PENALTYPOT}} file represents one (multidimensional) Gaussian:

	<math>x_1 x_2 ... x_m h w </math>		<math>x_1 x_2 ... x_m h w </math>

Huebsch at 14:13, 19 July 2022

2022-07-19T14:13:27Z

← Older revision		Revision as of 14:13, 19 July 2022
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	1.6 2.0 1.0 0.2		1.6 2.0 1.0 0.2

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|MDALGO}},{{TAG\|ICONST}}		{{TAG\|MDALGO}},{{TAG\|ICONST}}

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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:Files]][[Category:Input files]]		[[Category:Files]][[Category:Input files]][[Category:Biased molecular dynamics]]

Huebsch at 09:43, 6 April 2022

2022-04-06T09:43:33Z

← Older revision		Revision as of 09:43, 6 April 2022
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:Files]][[Category:Input ~~Files~~]]		[[Category:Files]][[Category:Input files]]

Karsai at 14:37, 20 January 2020

2020-01-20T14:37:08Z

← Older revision		Revision as of 14:37, 20 January 2020
Line 22:		Line 22:
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:Files]]		[[Category:Files]][[Category:Input Files]]

← Older revision		Revision as of 09:33, 15 October 2024
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	[[Category:Files]][[Category:Input files]][[Category:Molecular dynamics]][[Category:Biased molecular dynamics]]		[[Category:Files]][[Category:Input files]][[Category:Molecular dynamics]][[Category:Advanced molecular-dynamics sampling]][[Category:Biased molecular dynamics]]

← Older revision		Revision as of 10:52, 18 October 2023
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	----		----

	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:Files]][[Category:Input files]][[Category:Molecular dynamics]][[Category:Biased molecular dynamics]]		[[Category:Files]][[Category:Input files]][[Category:Molecular dynamics]][[Category:Biased molecular dynamics]]