Metadynamics - Revision history

Csheldon: /* Related tags and sections */

2026-02-10T12:58:30Z

Related tags and sections

← Older revision		Revision as of 12:58, 10 February 2026
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	== Related tags and sections ==		== Related tags and sections ==
	[[Metadynamics calculations]]		[[Metadynamics calculations]]
			<!--[[Using metadynamics to train a machine-learned force field]]-->

	== References ==		== References ==

Csheldon at 14:48, 5 November 2024

2024-11-05T14:48:53Z

← Older revision		Revision as of 14:48, 5 November 2024
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	The error estimation in free-energy calculations with metadynamics is discussed in Ref.{{cite\|laio:jpc:05}}.		The error estimation in free-energy calculations with metadynamics is discussed in Ref.{{cite\|laio:jpc:05}}.

			== Related tags and sections ==
			[[Metadynamics calculations]]

	== References ==		== References ==

Karsai: Removed redirect to Category:Metadynamics

2024-10-16T11:53:50Z

Removed redirect to Category:Metadynamics

← Older revision		Revision as of 11:53, 16 October 2024
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	~~#REDIRECT~~ [[Category:~~Metadynamics~~]]		In metadynamics,{{cite\|laio:pnas:02}}{{cite\|iannuzzi:prl:03}} the bias potential
			that acts on a selected number of geometric parameters (collective variables) ξ={ξ<sub>1</sub>, ξ<sub>2</sub>, ...,ξ<sub>''m''</sub>} is constructed on-the-fly during the simulation. The Hamiltonian for the metadynamics <math>\tilde{H}(q,p)</math> can be written as:
			:<math>
			\tilde{H}(q,p,t) = H(q,p) + \tilde{V}(t,\xi),
			</math>
			where <math>H(q,p)</math> is the Hamiltonian for the original (unbiased) system, and <math>\tilde{V}(t,\xi)</math> is the time-dependent bias potential. The latter term is usually defined as a sum of Gaussian hills with height ''h'' and width ''w'':
			:<math>
			\tilde{V}(t,\xi) = h \sum_{i=1}^{\lfloor t/t_G \rfloor} \exp{\left\{ -\frac{\|\xi^{(t)}-\xi^{(i \cdot t_G)}\|^2}{2
			w^2} \right\}}.
			</math>
			In practice, <math>\tilde{V}(t,\xi)</math> is updated by adding a new Gaussian with a time increment ''t''<sub>G</sub>, which is typically one or two orders of magnitude greater than the time step used in the MD simulation.

			In the limit of infinite simulation time, the bias potential is related to the free energy via:
			:<math>
			A(\xi) = - \lim_{t \to \infty} \tilde{V}(t,\xi) + const.
			</math>
			Practical hints as how to adjust the parameters used in metadynamics (''h'', ''w'', ''t''<sub>G</sub>) are given in Refs.{{cite\|ensing:jpc:05}} and {{cite\|laio:jpc:05}}.

			The error estimation in free-energy calculations with metadynamics is discussed in Ref.{{cite\|laio:jpc:05}}.

			== References ==
			<references/>

			<noinclude>
			----

			[[Category:Advanced molecular-dynamics sampling]][[Category:Theory]]

Karsai: Redirected page to Category:Metadynamics

2022-04-06T10:08:37Z

Redirected page to Category:Metadynamics

← Older revision		Revision as of 10:08, 6 April 2022
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	~~In metadynamics,<ref name="Laio02"/><ref name="Iannuzzi03"/> the bias potential~~		#REDIRECT [[Category:Metadynamics]]
	that acts on a selected number of geometric parameters (collective variables) ξ={ξ<sub>1</sub>, ξ<sub>2</sub>, ...,ξ<sub>''m''</sub>} is constructed on-the-fly during the simulation. The Hamiltonian for the metadynamics <math>\tilde{H}(q,p)</math> can be written as:
	~~:<math>~~
	~~\tilde{H}(q,p,t) = H(q,p) + \tilde{V}(t,\xi),~~
	~~</math>~~
	where <math>H(q,p)</math> is the Hamiltonian for the original (unbiased) system, and <math>\tilde{V}(t,\xi)</math> is the time-dependent bias potential. The latter term is usually defined as a sum of Gaussian hills with height ''h'' and width ''w'':
	~~:<math>~~
	~~\tilde{V}(t,\xi) = h \sum_{i=1}^{\lfloor t/t_G \rfloor} \exp{\left\{ -\frac{\|\xi^{(t)}-\xi^{(i \cdot t_G)}\|^2}{2~~
	~~w^2} \right\}}.~~
	~~</math>~~
	In practice, <math>\tilde{V}(t,\xi)</math> is updated by adding a new Gaussian with a time increment ''t''<sub>G</sub>, which is typically one or two orders of magnitude greater than the time step used in the MD simulation.

	~~In the limit of infinite simulation time, the bias potential is related to the free energy via:~~
	~~:<math>~~
	~~A(\xi) = - \lim_{t \to \infty} \tilde{V}(t,\xi) + const.~~
	~~</math>~~
	~~Practical hints as how to adjust the parameters used in metadynamics (''h'', ''w'', ''t''<sub>G</sub>) are given in Refs.<ref name="Ensing05"/><ref name="Laio05"/>.~~

	~~The error estimation in free-energy calculations with metadynamics is discussed in Ref.<ref name="Laio05"/>.~~

	~~== Anderson thermostat ==~~

	* For a metadynamics run with Andersen thermostat, one has to:
	#~~Set the standard MD-related tags: {{TAG\|IBRION}}=0, {{TAG\|TEBEG}}, {{TAG\|POTIM}}, and {{TAG\|NSW}}~~
	~~#Set {{TAG\|MDALGO}}=1 ({{TAG\|MDALGO}}=11 in VASP 5.x), and choose an appropriate setting for {{TAG\|ANDERSEN_PROB}}~~
	~~#Set the parameters {{TAG\|HILLS_H}}, {{TAG\|HILLS_W}}, and {{TAG\|HILLS_BIN}}~~
	~~#Define collective variables in the {{FILE\|ICONST}}-file, and set the {{TAG\|STATUS}} parameter for the collective variables to 5~~
	~~#If needed, define the bias potential in the {{FILE\|PENALTYPOT}}-file~~

	The actual time-dependent bias potential is written to the {{FILE\|HILLSPOT}}-file, which is updated after adding a new Gaussian. At the beginning of the simulation, VASP attempts to read the initial bias potential from the {{FILE\|PENALTYPOT}}-file. For the continuation of a metadynamics run, copy {{FILE\|HILLSPOT}} to {{FILE\|PENALTYPOT}}. The values of all collective variables for each MD step are listed in {{FILE\|REPORT}}-file, check the lines after the string <tt>Metadynamics</tt>.

	~~== Nose-Hoover thermostat ==~~
	* For a metadynamics run with Nose-Hoover thermostat, one has to:
	~~#Set the standard MD-related tags: {{TAG\|IBRION}}=0, {{TAG\|TEBEG}}, {{TAG\|POTIM}}, and {{TAG\|NSW}}~~
	~~#Set {{TAG\|MDALGO}}=2 ({{TAG\|MDALGO}}=21 in VASP 5.x), and choose an appropriate setting for {{TAG\|SMASS}}~~
	~~#Set the parameters {{TAG\|HILLS_H}}, {{TAG\|HILLS_W}}, and {{TAG\|HILLS_BIN}}~~
	~~#Define collective variables in the {{FILE\|ICONST}}-file, and set the <tt>STATUS</tt> parameter for the collective variables to 5~~
	~~#If needed, define the bias potential in the {{FILE\|PENALTYPOT}}-file~~

	The actual time-dependent bias potential is written to the {{FILE\|HILLSPOT}}-file, which is updated after adding a new Gaussian. At the beginning of the simulation, VASP attempts to read the initial bias potential from the {{FILE\|PENALTYPOT}}-file. For the continuation of a metadynamics run, copy {{FILE\|HILLSPOT}} to {{FILE\|PENALTYPOT}}. The values of all collective variables for each MD step are listed in {{FILE\|REPORT}}-file, check the lines after the string <tt>Metadynamics</tt>.

	~~<div id="BiasedMD"></div>~~

	~~== References ==~~
	~~<references>~~
	~~<ref name="Laio02">[http://dx.doi.org/10.1073/pnas.202427399 A. Laio and M. Parrinello, Proc. Natl. Acad, Sci. USA 99, 12562 (2002).]</ref>~~
	~~<ref name="Iannuzzi03">[http://dx.doi.org/10.1103/PhysRevLett.90.238302 M. Iannuzzi, A. Laio, and M. Parrinello, Phys. Rev. Lett. 90, 238302 (2003).]</ref>~~
	~~<ref name="Ensing05">[http://dx.doi.org/10.1021/jp045571i B. Ensing, A. Laio, M. Parrinello, and M. L. Klein, J. Phys. Chem. B 109, 6676 (2005).]</ref>~~
	~~<ref name="Laio05">[http://dx.doi.org/10.1021/jp045424k A. Laio, A. Rodriguez-Fortea, F. L. Gervasio, M. Ceccarelli, and M. Parrinello, J. Phys. Chem. B 109, 6714 (2005).]</ref>~~
	~~</references>~~
	~~----~~

	~~[[Category:Molecular Dynamics]]~~[[Category:Metadynamics~~]][[Category:Theory]][[Category:Howto~~]]

Karsai: /* Nose-Hoover thermostat */

2020-01-30T17:49:54Z

Nose-Hoover thermostat

← Older revision		Revision as of 17:49, 30 January 2020
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	* For a metadynamics run with Nose-Hoover thermostat, one has to:		* For a metadynamics run with Nose-Hoover thermostat, one has to:
	#Set the standard MD-related tags: {{TAG\|IBRION}}=0, {{TAG\|TEBEG}}, {{TAG\|POTIM}}, and {{TAG\|NSW}}		#Set the standard MD-related tags: {{TAG\|IBRION}}=0, {{TAG\|TEBEG}}, {{TAG\|POTIM}}, and {{TAG\|NSW}}
	#Set {{TAG\|MDALGO}}=21, and choose an appropriate setting for {{TAG\|SMASS}}		#Set {{TAG\|MDALGO}}=2 ({{TAG\|MDALGO}}=21 in VASP 5.x), and choose an appropriate setting for {{TAG\|SMASS}}
	#Set the parameters {{TAG\|HILLS_H}}, {{TAG\|HILLS_W}}, and {{TAG\|HILLS_BIN}}		#Set the parameters {{TAG\|HILLS_H}}, {{TAG\|HILLS_W}}, and {{TAG\|HILLS_BIN}}
	#Define collective variables in the {{FILE\|ICONST}}-file, and set the <tt>STATUS</tt> parameter for the collective variables to 5		#Define collective variables in the {{FILE\|ICONST}}-file, and set the <tt>STATUS</tt> parameter for the collective variables to 5

Karsai: /* Anderson thermostat */

2020-01-30T17:49:19Z

Anderson thermostat

← Older revision		Revision as of 17:49, 30 January 2020
Line 23:		Line 23:
	* For a metadynamics run with Andersen thermostat, one has to:		* For a metadynamics run with Andersen thermostat, one has to:
	#Set the standard MD-related tags: {{TAG\|IBRION}}=0, {{TAG\|TEBEG}}, {{TAG\|POTIM}}, and {{TAG\|NSW}}		#Set the standard MD-related tags: {{TAG\|IBRION}}=0, {{TAG\|TEBEG}}, {{TAG\|POTIM}}, and {{TAG\|NSW}}
	#Set {{TAG\|MDALGO}}=11, and choose an appropriate setting for {{TAG\|ANDERSEN_PROB}}		#Set {{TAG\|MDALGO}}=1 ({{TAG\|MDALGO}}=11 in VASP 5.x), and choose an appropriate setting for {{TAG\|ANDERSEN_PROB}}
	#Set the parameters {{TAG\|HILLS_H}}, {{TAG\|HILLS_W}}, and {{TAG\|HILLS_BIN}}		#Set the parameters {{TAG\|HILLS_H}}, {{TAG\|HILLS_W}}, and {{TAG\|HILLS_BIN}}
	#Define collective variables in the {{FILE\|ICONST}}-file, and set the {{TAG\|STATUS}} parameter for the collective variables to 5		#Define collective variables in the {{FILE\|ICONST}}-file, and set the {{TAG\|STATUS}} parameter for the collective variables to 5

Karsai at 12:51, 13 March 2019

2019-03-13T12:51:40Z

← Older revision		Revision as of 12:51, 13 March 2019
Line 19:		Line 19:
	The error estimation in free-energy calculations with metadynamics is discussed in Ref.<ref name="Laio05"/>.		The error estimation in free-energy calculations with metadynamics is discussed in Ref.<ref name="Laio05"/>.

			== Anderson thermostat ==

	* For a metadynamics run with Andersen thermostat, one has to:		* For a metadynamics run with Andersen thermostat, one has to:
Line 25:		Line 26:
	#Set the parameters {{TAG\|HILLS_H}}, {{TAG\|HILLS_W}}, and {{TAG\|HILLS_BIN}}		#Set the parameters {{TAG\|HILLS_H}}, {{TAG\|HILLS_W}}, and {{TAG\|HILLS_BIN}}
	#Define collective variables in the {{FILE\|ICONST}}-file, and set the {{TAG\|STATUS}} parameter for the collective variables to 5		#Define collective variables in the {{FILE\|ICONST}}-file, and set the {{TAG\|STATUS}} parameter for the collective variables to 5
			#If needed, define the bias potential in the {{FILE\|PENALTYPOT}}-file

			The actual time-dependent bias potential is written to the {{FILE\|HILLSPOT}}-file, which is updated after adding a new Gaussian. At the beginning of the simulation, VASP attempts to read the initial bias potential from the {{FILE\|PENALTYPOT}}-file. For the continuation of a metadynamics run, copy {{FILE\|HILLSPOT}} to {{FILE\|PENALTYPOT}}. The values of all collective variables for each MD step are listed in {{FILE\|REPORT}}-file, check the lines after the string <tt>Metadynamics</tt>.

			== Nose-Hoover thermostat ==
			* For a metadynamics run with Nose-Hoover thermostat, one has to:
			#Set the standard MD-related tags: {{TAG\|IBRION}}=0, {{TAG\|TEBEG}}, {{TAG\|POTIM}}, and {{TAG\|NSW}}
			#Set {{TAG\|MDALGO}}=21, and choose an appropriate setting for {{TAG\|SMASS}}
			#Set the parameters {{TAG\|HILLS_H}}, {{TAG\|HILLS_W}}, and {{TAG\|HILLS_BIN}}
			#Define collective variables in the {{FILE\|ICONST}}-file, and set the <tt>STATUS</tt> parameter for the collective variables to 5
	#If needed, define the bias potential in the {{FILE\|PENALTYPOT}}-file		#If needed, define the bias potential in the {{FILE\|PENALTYPOT}}-file

Karsai at 12:44, 13 March 2019

2019-03-13T12:44:00Z

← Older revision		Revision as of 12:44, 13 March 2019
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	----		----

	[[Category:Molecular Dynamics]][[Category:Howto]]		[[Category:Molecular Dynamics]][[Category:Metadynamics]][[Category:Theory]][[Category:Howto]]

Karsai at 12:43, 13 March 2019

2019-03-13T12:43:27Z

← Older revision		Revision as of 12:43, 13 March 2019
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	== References ==		== References ==
	<references>		<references>
	~~<ref name="Andersen80">[http://dx.doi.org/10.1063/1.439486 H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).]</ref>~~
	~~<ref name="Ryckaert77">[http://dx.doi.org/10.1016/0021-9991(77)90098-5 J. P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comp. Phys. 23, 327 (1977).]</ref>~~
	~~<ref name="Carter89">[http://dx.doi.org/10.1016/S0009-2614(89)87314-2 E. A. Carter, G. Ciccotti, J. T. Hynes, and R. Kapral, Chem. Phys. Lett. 156, 472 (1989).]</ref>~~
	~~<ref name="Otter00">[http://dx.doi.org/10.1080/00268970009483348 W. K. Den Otter and W. J. Briels, Mol. Phys. 98, 773 (2000).]</ref>~~
	~~<ref name="Darve02">[http://dx.doi.org/10.1080/08927020211975 E. Darve, M. A. Wilson, and A. Pohorille, Mol. Simul. 28, 113 (2002).]</ref>~~
	~~<ref name="Fleurat05">[http://dx.doi.org/10.1063/1.1948367 P. Fleurat-Lessard and T. Ziegler, J. Chem. Phys. 123, 084101 (2005).]</ref>~~
	~~<ref name="Allen91">M. P. Allen and D. J. Tildesley, ''Computer simulation of liquids'', Oxford university press: New York, 1991.</ref>~~
	~~<ref name="Parrinello80">[http://dx.doi.org/10.1103/PhysRevLett.45.1196 M. Parrinello and A. Rahman, Phys. Rev. Lett. 45, 1196 (1980).]</ref>~~
	~~<ref name="Parrinello81">[http://dx.doi.org/10.1063/1.328693 M. Parrinello and A. Rahman, J. Appl. Phys. 52, 7182 (1981).]</ref>~~
	~~<ref name="Toton10">[http://dx.doi.org/10.1088/0953-8984/22/7/074205 D. Toton, C. D. Lorenz, N. Rompotis, N. Martsinovich, and L. Kantorovich, J. Phys.: Condens. Matter 22, 074205 (2010).]</ref>~~
	~~<ref name="Kantorovich08">[http://dx.doi.org/10.1103/PhysRevB.78.094305 L. Kantorovich and N. Rompotis, Phys. Rev. B 78, 094305 (2008).]</ref>~~
	<ref name="Laio02">[http://dx.doi.org/10.1073/pnas.202427399 A. Laio and M. Parrinello, Proc. Natl. Acad, Sci. USA 99, 12562 (2002).]</ref>		<ref name="Laio02">[http://dx.doi.org/10.1073/pnas.202427399 A. Laio and M. Parrinello, Proc. Natl. Acad, Sci. USA 99, 12562 (2002).]</ref>
	<ref name="Iannuzzi03">[http://dx.doi.org/10.1103/PhysRevLett.90.238302 M. Iannuzzi, A. Laio, and M. Parrinello, Phys. Rev. Lett. 90, 238302 (2003).]</ref>		<ref name="Iannuzzi03">[http://dx.doi.org/10.1103/PhysRevLett.90.238302 M. Iannuzzi, A. Laio, and M. Parrinello, Phys. Rev. Lett. 90, 238302 (2003).]</ref>
	<ref name="Ensing05">[http://dx.doi.org/10.1021/jp045571i B. Ensing, A. Laio, M. Parrinello, and M. L. Klein, J. Phys. Chem. B 109, 6676 (2005).]</ref>		<ref name="Ensing05">[http://dx.doi.org/10.1021/jp045571i B. Ensing, A. Laio, M. Parrinello, and M. L. Klein, J. Phys. Chem. B 109, 6676 (2005).]</ref>
	<ref name="Laio05">[http://dx.doi.org/10.1021/jp045424k A. Laio, A. Rodriguez-Fortea, F. L. Gervasio, M. Ceccarelli, and M. Parrinello, J. Phys. Chem. B 109, 6714 (2005).]</ref>		<ref name="Laio05">[http://dx.doi.org/10.1021/jp045424k A. Laio, A. Rodriguez-Fortea, F. L. Gervasio, M. Ceccarelli, and M. Parrinello, J. Phys. Chem. B 109, 6714 (2005).]</ref>
	~~<ref name="Torrie77">[http://dx.doi.org/10.1016/0021-9991(77)90121-8 G. M. Torrie and J. P. Valleau, J. Comp. Phys. 23, 187 (1977).]</ref>~~
	~~<ref name="FrenkelSmit">D. Frenkel and B. Smit, ''Understanding molecular simulations: from algorithms to applications'', Academic Press: San Diego, 2002.</ref>~~
	</references>		</references>
	----		----

	[[Category:Molecular Dynamics]][[Category:Howto]]		[[Category:Molecular Dynamics]][[Category:Howto]]

Karsai at 12:42, 13 March 2019

2019-03-13T12:42:54Z

← Older revision		Revision as of 12:42, 13 March 2019
Line 30:		Line 30:

	<div id="BiasedMD"></div>		<div id="BiasedMD"></div>

			== References ==
			<references>
			<ref name="Andersen80">[http://dx.doi.org/10.1063/1.439486 H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).]</ref>
			<ref name="Ryckaert77">[http://dx.doi.org/10.1016/0021-9991(77)90098-5 J. P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comp. Phys. 23, 327 (1977).]</ref>
			<ref name="Carter89">[http://dx.doi.org/10.1016/S0009-2614(89)87314-2 E. A. Carter, G. Ciccotti, J. T. Hynes, and R. Kapral, Chem. Phys. Lett. 156, 472 (1989).]</ref>
			<ref name="Otter00">[http://dx.doi.org/10.1080/00268970009483348 W. K. Den Otter and W. J. Briels, Mol. Phys. 98, 773 (2000).]</ref>
			<ref name="Darve02">[http://dx.doi.org/10.1080/08927020211975 E. Darve, M. A. Wilson, and A. Pohorille, Mol. Simul. 28, 113 (2002).]</ref>
			<ref name="Fleurat05">[http://dx.doi.org/10.1063/1.1948367 P. Fleurat-Lessard and T. Ziegler, J. Chem. Phys. 123, 084101 (2005).]</ref>
			<ref name="Allen91">M. P. Allen and D. J. Tildesley, ''Computer simulation of liquids'', Oxford university press: New York, 1991.</ref>
			<ref name="Parrinello80">[http://dx.doi.org/10.1103/PhysRevLett.45.1196 M. Parrinello and A. Rahman, Phys. Rev. Lett. 45, 1196 (1980).]</ref>
			<ref name="Parrinello81">[http://dx.doi.org/10.1063/1.328693 M. Parrinello and A. Rahman, J. Appl. Phys. 52, 7182 (1981).]</ref>
			<ref name="Toton10">[http://dx.doi.org/10.1088/0953-8984/22/7/074205 D. Toton, C. D. Lorenz, N. Rompotis, N. Martsinovich, and L. Kantorovich, J. Phys.: Condens. Matter 22, 074205 (2010).]</ref>
			<ref name="Kantorovich08">[http://dx.doi.org/10.1103/PhysRevB.78.094305 L. Kantorovich and N. Rompotis, Phys. Rev. B 78, 094305 (2008).]</ref>
			<ref name="Laio02">[http://dx.doi.org/10.1073/pnas.202427399 A. Laio and M. Parrinello, Proc. Natl. Acad, Sci. USA 99, 12562 (2002).]</ref>
			<ref name="Iannuzzi03">[http://dx.doi.org/10.1103/PhysRevLett.90.238302 M. Iannuzzi, A. Laio, and M. Parrinello, Phys. Rev. Lett. 90, 238302 (2003).]</ref>
			<ref name="Ensing05">[http://dx.doi.org/10.1021/jp045571i B. Ensing, A. Laio, M. Parrinello, and M. L. Klein, J. Phys. Chem. B 109, 6676 (2005).]</ref>
			<ref name="Laio05">[http://dx.doi.org/10.1021/jp045424k A. Laio, A. Rodriguez-Fortea, F. L. Gervasio, M. Ceccarelli, and M. Parrinello, J. Phys. Chem. B 109, 6714 (2005).]</ref>
			<ref name="Torrie77">[http://dx.doi.org/10.1016/0021-9991(77)90121-8 G. M. Torrie and J. P. Valleau, J. Comp. Phys. 23, 187 (1977).]</ref>
			<ref name="FrenkelSmit">D. Frenkel and B. Smit, ''Understanding molecular simulations: from algorithms to applications'', Academic Press: San Diego, 2002.</ref>
			</references>
			----

			[[Category:Molecular Dynamics]][[Category:Howto]]

← Older revision		Revision as of 17:49, 30 January 2020
Line 33:		Line 33:
	* For a metadynamics run with Nose-Hoover thermostat, one has to:		* For a metadynamics run with Nose-Hoover thermostat, one has to:
	#Set the standard MD-related tags: {{TAG\|IBRION}}=0, {{TAG\|TEBEG}}, {{TAG\|POTIM}}, and {{TAG\|NSW}}		#Set the standard MD-related tags: {{TAG\|IBRION}}=0, {{TAG\|TEBEG}}, {{TAG\|POTIM}}, and {{TAG\|NSW}}
	#Set {{TAG\|MDALGO}}=21, and choose an appropriate setting for {{TAG\|SMASS}}		#Set {{TAG\|MDALGO}}=2 ({{TAG\|MDALGO}}=21 in VASP 5.x), and choose an appropriate setting for {{TAG\|SMASS}}
	#Set the parameters {{TAG\|HILLS_H}}, {{TAG\|HILLS_W}}, and {{TAG\|HILLS_BIN}}		#Set the parameters {{TAG\|HILLS_H}}, {{TAG\|HILLS_W}}, and {{TAG\|HILLS_BIN}}
	#Define collective variables in the {{FILE\|ICONST}}-file, and set the <tt>STATUS</tt> parameter for the collective variables to 5		#Define collective variables in the {{FILE\|ICONST}}-file, and set the <tt>STATUS</tt> parameter for the collective variables to 5

← Older revision		Revision as of 17:49, 30 January 2020
Line 23:		Line 23:
	* For a metadynamics run with Andersen thermostat, one has to:		* For a metadynamics run with Andersen thermostat, one has to:
	#Set the standard MD-related tags: {{TAG\|IBRION}}=0, {{TAG\|TEBEG}}, {{TAG\|POTIM}}, and {{TAG\|NSW}}		#Set the standard MD-related tags: {{TAG\|IBRION}}=0, {{TAG\|TEBEG}}, {{TAG\|POTIM}}, and {{TAG\|NSW}}
	#Set {{TAG\|MDALGO}}=11, and choose an appropriate setting for {{TAG\|ANDERSEN_PROB}}		#Set {{TAG\|MDALGO}}=1 ({{TAG\|MDALGO}}=11 in VASP 5.x), and choose an appropriate setting for {{TAG\|ANDERSEN_PROB}}
	#Set the parameters {{TAG\|HILLS_H}}, {{TAG\|HILLS_W}}, and {{TAG\|HILLS_BIN}}		#Set the parameters {{TAG\|HILLS_H}}, {{TAG\|HILLS_W}}, and {{TAG\|HILLS_BIN}}
	#Define collective variables in the {{FILE\|ICONST}}-file, and set the {{TAG\|STATUS}} parameter for the collective variables to 5		#Define collective variables in the {{FILE\|ICONST}}-file, and set the {{TAG\|STATUS}} parameter for the collective variables to 5