MD Potential Files - Revision history

Kwkang: /* Relation between the parameters in SW potential and in MD++ codes */

2014-01-10T15:17:24Z

Relation between the parameters in SW potential and in MD++ codes

← Older revision		Revision as of 15:17, 10 January 2014
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	! Parameters in Balamane et al (PRB 46 2250) \|\| Parameters in original SW (PRB 31 5262) \|\| Variables in MD++		! Parameters in Balamane et al (PRB 46 2250) \|\| Parameters in original SW (PRB 31 5262) \|\| Variables in MD++
	\|-		\|-
	\| A_1 \|\| = εABσ^p \|\| bb = A_1/aa = Bσ^(p-q)		\| A_1 \|\| = εABσ^p \|\| bb = A_1/aa = Bσ^(p-q)
	\|-		\|-
	\| A_2 \|\| = εAσ^q \|\| = aa		\| A_2 \|\| = εAσ^q \|\| = aa
	\|-		\|-
	\| Z \|\| = ελ \|\| = plam		\| Z \|\| = ε*λ \|\| = plam
	\|-		\|-
	\| μ \|\| = σ \|\| = pss		\| μ \|\| = σ \|\| = pss
	\|-		\|-
	\| α \|\| = γ \|\| pgam = γpss		\| α \|\| = γ \|\| pgam = γ*pss
	\|-		\|-
	\| R_c \|\| = aσ \|\| = acut		\| R_c \|\| = a*σ \|\| = acut
	\|-		\|-
	\| λ_1 \|\| = p \|\| = rho		\| λ_1 \|\| = p \|\| = rho

Kwkang at 15:15, 10 January 2014

2014-01-10T15:15:03Z

@@ Line 25: / Line 25: @@
 |-
 | Brenner             || brenner_$(SYS) || C, hydrocarbons
 |}

Kwkang: /* "Potential" Problems */

2014-01-10T14:47:54Z

"Potential" Problems

← Older revision		Revision as of 14:47, 10 January 2014
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	=="Potential" Problems==		=="Potential" Problems==

	These are some potential files we used in our simulations of molecular structures. Please note that since we use a variety of codes, the potential files will be in a variety of ~~foremats~~. The most common codes used by our group are LAMMPS ( and ParaDyne) and MD++. These codes use different file formats for EAM potentials, so all files should specify which file format. We will also try to provide a reference describing the potential.		These are some potential files we used in our simulations of molecular structures. Please note that since we use a variety of codes, the potential files will be in a variety of formats. The most common codes used by our group are LAMMPS ( and ParaDyne) and MD++. These codes use different file formats for EAM potentials, so all files should specify which file format. We will also try to provide a reference describing the potential.

	==Potential Files==		==Potential Files==

Kwkang: /* Potential Types */

2013-10-27T12:27:23Z

Potential Types

← Older revision		Revision as of 12:27, 27 October 2013
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	\| Stillinger-Webber \|\| sw_$(SYS) \|\| Semiconductors (Si, Ge, C)		\| Stillinger-Webber \|\| sw_$(SYS) \|\| Semiconductors (Si, Ge, C)
	\|-		\|-
	\| Tersoff \|\| tersoff_$(SYS) \|\| Semiconductors (Si, Ge, C)		\| Tersoff \|\| tersoff_$(SYS) \|\| Semiconductors (Si, Ge, C), PRB '''39''' 5566 (1989)
			\|-
			\| Tersoff88 \|\| tersoff88_$(SYS) \|\| Si(B) - PRB '''37''' 6991 (1988), Si(C) - PRB '''38''' 9902 (1988) In default, the parameters are set to Si(C). The parameters can be reset to Si(B) by modifying source code, "tersoff88.cpp".
	\|-		\|-
	\| Brenner \|\| brenner_$(SYS) \|\| C, hydrocarbons		\| Brenner \|\| brenner_$(SYS) \|\| C, hydrocarbons

Caiwei at 08:32, 16 February 2009

2009-02-16T08:32:54Z

← Older revision		Revision as of 08:32, 16 February 2009
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	==~~Potentials~~ ~~in MD++~~==		==Potential Types==
	This table contains information about the potentials use in MD++.		This table contains information about the potentials use in MD++.

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	These are some potential files we used in our simulations of molecular structures. Please note that since we use a variety of codes, the potential files will be in a variety of foremats. The most common codes used by our group are LAMMPS ( and ParaDyne) and MD++. These codes use different file formats for EAM potentials, so all files should specify which file format. We will also try to provide a reference describing the potential.		These are some potential files we used in our simulations of molecular structures. Please note that since we use a variety of codes, the potential files will be in a variety of foremats. The most common codes used by our group are LAMMPS ( and ParaDyne) and MD++. These codes use different file formats for EAM potentials, so all files should specify which file format. We will also try to provide a reference describing the potential.

	==~~Potentials~~==		==Potential Files==

	===MD++ Files===		===MD++ Files===

Caiwei at 08:32, 16 February 2009

2009-02-16T08:32:12Z

← Older revision		Revision as of 08:32, 16 February 2009
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	This table contains information about the potentials use in MD++.		This table contains information about the potentials use in MD++.

			{\| class="wikitable" cellpadding="2"
⚫	Name of Potential ~~-> Symbol ->~~ Types of Materials ~~Used For~~
			\|-

		⚫	! Name of Potential \|\| executable \|\| Types of Materials
	Molecular Dynamics -> md_gpp -> Any Material (not a potential), visualization tool
			\|-

			\| Molecular Dynamics \|\| md_$(SYS) \|\| empty potential, for visualization and atom manipulation
	Finnis-SinClair -> FS_gpp -> Metals (FCC and BCC)Mo
			\|-

			\| Finnis-Sinclair \|\| fs_$(SYS) \|\| BCC metals (Mo, Ta, W, ...)
⚫	Embedded Atom Method -> ~~EAM_gpp~~ ~~-> Metals~~ (~~FCC)~~ Cu, Au
			\|-

		⚫	\| Embedded Atom Method \|\| eam_$(SYS) \|\| FCC metals (Cu, Au, ...)
	Lennard-Jones -> LJ_gpp -> Inert Gases Ar
			\|-

			\| Aluminum Glue \|\| alglue_$(SYS) \|\| Al (FCC metal)
⚫	Stillinger-Webber -> ~~SW_gpp ->~~ Si, Ge, C
			\|-

			\| Modified Embedded Atom Method \|\| meam_$(SYS) \|\| FCC metals, BCC metals, semiconductors
	Aluminum Glue -> AlGlue_gpp -> Al
			\|-

			\| Lennard-Jones \|\| lj_$(SYS) \|\| Noble gas (Ar, ...)
	Tersoff -> Tersoff_gpp -> Si, C, Ge
			\|-

		⚫	\| Stillinger-Webber \|\| sw_$(SYS) \|\| Semiconductors (Si, Ge, C)
⚫	Brenner -> ~~Brenner_gpp~~ -> C, hydrocarbons
			\|-

			\| Tersoff \|\| tersoff_$(SYS) \|\| Semiconductors (Si, Ge, C)
			\|-
		⚫	\| Brenner \|\| brenner_$(SYS) \|\| C, hydrocarbons
			\|}

	=="Potential" Problems==		=="Potential" Problems==

Caiwei at 08:22, 16 February 2009

2009-02-16T08:22:42Z

← Older revision		Revision as of 08:22, 16 February 2009
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			==Potentials in MD++==
⚫	==Potential Problems ~~With Potentials~~==
			This table contains information about the potentials use in MD++.

			Name of Potential -> Symbol -> Types of Materials Used For

			Molecular Dynamics -> md_gpp -> Any Material (not a potential), visualization tool

			Finnis-SinClair -> FS_gpp -> Metals (FCC and BCC)Mo

			Embedded Atom Method -> EAM_gpp -> Metals (FCC) Cu, Au

			Lennard-Jones -> LJ_gpp -> Inert Gases Ar

			Stillinger-Webber -> SW_gpp -> Si, Ge, C

			Aluminum Glue -> AlGlue_gpp -> Al

			Tersoff -> Tersoff_gpp -> Si, C, Ge

			Brenner -> Brenner_gpp -> C, hydrocarbons


		⚫	=="Potential" Problems==

	These are some potential files we used in our simulations of molecular structures. Please note that since we use a variety of codes, the potential files will be in a variety of foremats. The most common codes used by our group are LAMMPS ( and ParaDyne) and MD++. These codes use different file formats for EAM potentials, so all files should specify which file format. We will also try to provide a reference describing the potential.		These are some potential files we used in our simulations of molecular structures. Please note that since we use a variety of codes, the potential files will be in a variety of foremats. The most common codes used by our group are LAMMPS ( and ParaDyne) and MD++. These codes use different file formats for EAM potentials, so all files should specify which file format. We will also try to provide a reference describing the potential.

Cweinber: foiles copper

2008-01-30T23:07:45Z

foiles copper

← Older revision		Revision as of 23:07, 30 January 2008
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	===LAMMPS SET Files ===		===LAMMPS SET Files ===

			[[media:cufoiles_set.txt‎ \| EAM Foiles potential for Copper.]]
			Ref: Aubry, S. and Hughes, D. A., Reductions in stacking fault widths in fcc crystals: Semiempirical calculations. Phys. Rev. B 73, 224116 (2006).

	===LAMMPS FUNC Files===		===LAMMPS FUNC Files===

Cweinber: added copper foiles

2008-01-30T23:05:27Z

added copper foiles

← Older revision		Revision as of 23:05, 30 January 2008
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	===MD++ Files===		===MD++ Files===

	[[media:eamdata_aufoiles.txt‎ \| EAM Foiles potential for Gold ~~- MD++ format~~.]]		[[media:eamdata_aufoiles.txt‎ \| EAM Foiles potential for Gold.]]
	Ref: Park, H. S., Zimmerman J. A., Modeling inelasticity and failure in gold nanowires. Phys. Rev. B 72, 054106 (2005).		Ref: Park, H. S., Zimmerman J. A., Modeling inelasticity and failure in gold nanowires. Phys. Rev. B 72, 054106 (2005).

			[[media:eamdata_cufoiles.txt‎ \| EAM Foiles potential for Copper.]]
			Ref: Aubry, S. and Hughes, D. A., Reductions in stacking fault widths in fcc crystals: Semiempirical calculations. Phys. Rev. B 73, 224116 (2006).

	===LAMMPS SET Files ===		===LAMMPS SET Files ===

Cweinber: new sub categories

2008-01-30T20:29:35Z

new sub categories

← Older revision		Revision as of 20:29, 30 January 2008
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	==Potentials==		==Potentials==

			===MD++ Files===

	[[media:eamdata_aufoiles.txt‎ \| EAM Foiles potential for Gold - MD++ format.]]		[[media:eamdata_aufoiles.txt‎ \| EAM Foiles potential for Gold - MD++ format.]]
	Ref: Park, H. S., Zimmerman J. A., Modeling inelasticity and failure in gold nanowires. Phys. Rev. B 72, 054106 (2005).		Ref: Park, H. S., Zimmerman J. A., Modeling inelasticity and failure in gold nanowires. Phys. Rev. B 72, 054106 (2005).

			===LAMMPS SET Files ===

			===LAMMPS FUNC Files===