DL POLY - Revision history

Carl McBride: Added a link to the DL_Software Portal

2015-02-02T10:49:56Z

Added a link to the DL_Software Portal

← Older revision		Revision as of 12:49, 2 February 2015
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	DL POLY can use either the [[SHAKE]] or the [[RATTLE]] algorithms as well as [[Q-SHAKE]] <ref> source: DL_POLY User Manual (v. 2.20) § 2.5.2</ref>.		DL POLY can use either the [[SHAKE]] or the [[RATTLE]] algorithms as well as [[Q-SHAKE]] <ref> source: DL_POLY User Manual (v. 2.20) § 2.5.2</ref>.
	==Versions of DL_POLY==		==Versions of DL_POLY==
	The current version of DL_POLY is DL_POLY_4		The current version of DL_POLY is DL_POLY_4.07
	====~~Previos~~ versions====		====Previous versions====
	;DL_POLY_2		;DL_POLY_2
	DL_POLY_2 was designed for simulations of up to 30,000 atoms and on parallel computers using up to 100 processors.		DL_POLY_2 was designed for simulations of up to 30,000 atoms and on parallel computers using up to 100 processors.
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	<references/>		<references/>
	==External links==		==External links==
	*[http://www.stfc.ac.uk/~~cse~~/~~25526~~.aspx DL_POLY Home page]		*[http://www.stfc.ac.uk/SCD/research/app/ccg/software/DL_POLY/44516.aspx DL_POLY Home page]
			*[http://community.hartree.stfc.ac.uk/portal/site/DL_SOFTWARE DL_Software Portal]
	*[http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN2.20.pdf DL_POLY_2.20 User Manual (PDF)]		*[http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN2.20.pdf DL_POLY_2.20 User Manual (PDF)]
	*[http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN3.10.pdf DL_POLY_3.10 User Manual (PDF)]		*[http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN3.10.pdf DL_POLY_3.10 User Manual (PDF)]



	[[Category: Materials modelling and computer simulation codes]]		[[Category: Materials modelling and computer simulation codes]]

Carl McBride: Slight tidy.

2013-10-23T11:23:52Z

Slight tidy.

← Older revision		Revision as of 13:23, 23 October 2013
Line 1:		Line 1:
	~~[http://www.cse.clrc.ac.uk/ccg/software/~~DL_POLY~~/index.shtml DL_POLY] is a general purpose serial and parallel [[molecular dynamics]] simulation package developed at Daresbury Laboratory by W. Smith, T.R. Forester and I.T. Todorov~~ <ref>[http://dx.doi.org/10.1016/S0263-7855(96)00043-4 W. Smith and T. R. Forester "DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package", Journal of Molecular Graphics '''14''' pp. 136-141 (1996)]</ref>		DL_POLY
			<ref>[http://dx.doi.org/10.1016/S0263-7855(96)00043-4 W. Smith and T. R. Forester "DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package", Journal of Molecular Graphics '''14''' pp. 136-141 (1996)]</ref>
	<ref>[http://dx.doi.org/10.1080/08927020290018769 W. Smith, C. W. Yong and P. M. Rodger "DL_POLY: application to molecular simulation", Molecular Simulation '''28''' pp. 385-471 (2002)]</ref>		<ref>[http://dx.doi.org/10.1080/08927020290018769 W. Smith, C. W. Yong and P. M. Rodger "DL_POLY: application to molecular simulation", Molecular Simulation '''28''' pp. 385-471 (2002)]</ref>
			is a general purpose serial and parallel [[molecular dynamics]] simulation package developed at Daresbury Laboratory by W. Smith, T.R. Forester and I.T. Todorov
	==Units==		==Units==
	DL_POLY employs an interesting set of units which have molecular relevance <ref> source: DL_POLY User Manual (v. 2.20) § 1.3.10</ref>.:		DL_POLY employs an interesting set of units which have molecular relevance <ref> source: DL_POLY User Manual (v. 2.20) § 1.3.10</ref>.:
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	====Other versions====		====Other versions====
	;DL_MULTI		;DL_MULTI
	A DL_POLY package to simulate rigid molecules with multipoles.		A DL_POLY package to simulate rigid molecules with multipoles <ref>[http://dx.doi.org/10.1080/00268970802175308 M. Leslie "DL_MULTI—A molecular dynamics program to use distributed multipole electrostatic models to simulate the dynamics of organic crystals", Molecular Physics '''106''' pp. 1567-1578 (2008)]</ref>.
	*[http://dx.doi.org/10.1080/00268970802175308 M. Leslie "DL_MULTI—A molecular dynamics program to use distributed multipole electrostatic models to simulate the dynamics of organic crystals", Molecular Physics '''106''' pp. 1567-1578 (2008)]

	==Visualising DL_POLY output==		==Visualising DL_POLY output==
Line 88:		Line 89:
	<references/>		<references/>
	==External links==		==External links==
			*[http://www.stfc.ac.uk/cse/25526.aspx DL_POLY Home page]
	*[http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN2.20.pdf DL_POLY_2.20 User Manual (PDF)]		*[http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN2.20.pdf DL_POLY_2.20 User Manual (PDF)]
	*[http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN3.10.pdf DL_POLY_3.10 User Manual (PDF)]		*[http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN3.10.pdf DL_POLY_3.10 User Manual (PDF)]

	[[Category: Materials modelling and computer simulation codes]]		[[Category: Materials modelling and computer simulation codes]]

Carl McBride: Reverted edits by 70.135.118.126 (talk) to last revision by Carl McBride

2012-01-04T14:32:48Z

Reverted edits by 70.135.118.126 (talk) to last revision by Carl McBride

← Older revision		Revision as of 16:32, 4 January 2012
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	[[Category: Materials modelling and computer simulation codes]]		[[Category: Materials modelling and computer simulation codes]]
	~~[http://www.prlog.org/11289974-phone-number-lookup-verizon-phone-number-reverse-lookup-to-get-information-you-need-quickly.html phone address lookup]~~

	~~[http://thetvtopc.com/Reverse_Cell_Phone_Lookup_Number reverse phone number lookup]~~

70.135.118.126 at 05:59, 4 January 2012

2012-01-04T05:59:46Z

← Older revision		Revision as of 07:59, 4 January 2012
Line 92:		Line 92:

	[[Category: Materials modelling and computer simulation codes]]		[[Category: Materials modelling and computer simulation codes]]
			[http://www.prlog.org/11289974-phone-number-lookup-verizon-phone-number-reverse-lookup-to-get-information-you-need-quickly.html phone address lookup]

			[http://thetvtopc.com/Reverse_Cell_Phone_Lookup_Number reverse phone number lookup]

Carl McBride: /* Versions of DL_POLY */ The current version is 4

2011-01-21T15:46:40Z

Versions of DL_POLY: The current version is 4

← Older revision		Revision as of 17:46, 21 January 2011
Line 71:		Line 71:
	DL POLY can use either the [[SHAKE]] or the [[RATTLE]] algorithms as well as [[Q-SHAKE]] <ref> source: DL_POLY User Manual (v. 2.20) § 2.5.2</ref>.		DL POLY can use either the [[SHAKE]] or the [[RATTLE]] algorithms as well as [[Q-SHAKE]] <ref> source: DL_POLY User Manual (v. 2.20) § 2.5.2</ref>.
	==Versions of DL_POLY==		==Versions of DL_POLY==
	====~~DL_POLY_2~~====		The current version of DL_POLY is DL_POLY_4
			====Previos versions====
			;DL_POLY_2
	DL_POLY_2 was designed for simulations of up to 30,000 atoms and on parallel computers using up to 100 processors.		DL_POLY_2 was designed for simulations of up to 30,000 atoms and on parallel computers using up to 100 processors.
	~~====~~DL_POLY_3~~====~~		;DL_POLY_3
	DL_POLY_3 was designed for simulations of order 100,000 to 1,000,000 atoms running on up to 1000 processors.		DL_POLY_3 was designed for simulations of order 100,000 to 1,000,000 atoms running on up to 1000 processors.
	*DL_POLY_3 does not handle rigid body molecules.		*DL_POLY_3 does not handle rigid body molecules.
	====~~DL_POLY_4~~====		====Other versions====
	~~The first DL_POLY_4 release is expected early in 2010.~~		;DL_MULTI
	~~====~~DL_MULTI~~====~~
	A DL_POLY package to simulate rigid molecules with multipoles.		A DL_POLY package to simulate rigid molecules with multipoles.
	*[http://dx.doi.org/10.1080/00268970802175308 M. Leslie "DL_MULTI—A molecular dynamics program to use distributed multipole electrostatic models to simulate the dynamics of organic crystals", Molecular Physics '''106''' pp. 1567-1578 (2008)]		*[http://dx.doi.org/10.1080/00268970802175308 M. Leslie "DL_MULTI—A molecular dynamics program to use distributed multipole electrostatic models to simulate the dynamics of organic crystals", Molecular Physics '''106''' pp. 1567-1578 (2008)]

	==Visualising DL_POLY output==		==Visualising DL_POLY output==
	The visualisation program [[VMD]] is capable of displaying the HISTORY trajectory file.		The visualisation program [[VMD]] is capable of displaying the HISTORY trajectory file.

Carl McBride: Added a note on the Constraint algorithms

2010-07-27T13:02:25Z

Added a note on the Constraint algorithms

← Older revision		Revision as of 15:02, 27 July 2010
Line 2:		Line 2:
	<ref>[http://dx.doi.org/10.1080/08927020290018769 W. Smith, C. W. Yong and P. M. Rodger "DL_POLY: application to molecular simulation", Molecular Simulation '''28''' pp. 385-471 (2002)]</ref>		<ref>[http://dx.doi.org/10.1080/08927020290018769 W. Smith, C. W. Yong and P. M. Rodger "DL_POLY: application to molecular simulation", Molecular Simulation '''28''' pp. 385-471 (2002)]</ref>
	==Units==		==Units==
	DL_POLY employs an interesting set of units which have molecular relevance:		DL_POLY employs an interesting set of units which have molecular relevance <ref> source: DL_POLY User Manual (v. 2.20) § 1.3.10</ref>.:
	{\| border="1"		{\| border="1"
	\|-		\|-
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	**[[Gupta potential]]		**[[Gupta potential]]
	*External fields		*External fields
			==Constraint algorithms==
			DL POLY can use either the [[SHAKE]] or the [[RATTLE]] algorithms as well as [[Q-SHAKE]] <ref> source: DL_POLY User Manual (v. 2.20) § 2.5.2</ref>.
	==Versions of DL_POLY==		==Versions of DL_POLY==
	====DL_POLY_2====		====DL_POLY_2====

Carl McBride: /* Force field */ tmp. save.

2010-03-03T16:22:47Z

Force field: tmp. save.

← Older revision		Revision as of 18:22, 3 March 2010
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	\|}		\|}
	==Force field==		==Force field==
	The [[force fields \| force field]] used in DL_POLY consists (or can consist) of the following components:		The [[force fields \| force field]] used in DL_POLY consists (or can consist) of the following components <ref> source: DL_POLY User Manual (v. 2.20) § 4.1.3</ref>:
	*Chemical bond potentials:		*Chemical bond potentials:
	**[[Harmonic bond potential]]		**[[Harmonic bond potential]]
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	**[[Buckingham potential]]		**[[Buckingham potential]]
	**[[FENE potential]]		**[[FENE potential]]
	*~~Angles~~:		*Angle potentials:
	**[[Harmonic angle potential]]		**[[Harmonic angle potential]]
	**[[Quartic angle potential]]		**[[Quartic angle potential]]
Line 46:		Line 46:
	**[[COMPASS stretch-bend]]		**[[COMPASS stretch-bend]]
	**[[COMPASS all terms]]		**[[COMPASS all terms]]
	*Dihedral ~~angles~~:		*Dihedral angle potentials:
	**[[Cosine dihedral angle potential]]		**[[Cosine dihedral angle potential]]
	**[[Harmonic dihedral angle potential]]		**[[Harmonic dihedral angle potential]]
Line 58:		Line 58:
	**[[Harmonic inversion angle potential]]		**[[Harmonic inversion angle potential]]
	**[[Planar inversion angle potential]]		**[[Planar inversion angle potential]]
			*Tethering potentials:
			*Non-bonded potentials
			*Three-body potentials
			*Four-body potentials
			*Metal potentials
			**[[Embedded atom model]]
			**[[Finnis-Sinclair]]
			**[[Sutton-Chen]]
			**[[Gupta potential]]
			*External fields

	==Versions of DL_POLY==		==Versions of DL_POLY==
	====DL_POLY_2====		====DL_POLY_2====

Carl McBride: tmp save.

2010-03-03T16:13:09Z

tmp save.

@@ Line 1: / Line 1: @@
-[http://www.cse.clrc.ac.uk/ccg/software/DL_POLY/index.shtml DL_POLY] is a general purpose serial and parallel [[molecular dynamics]] simulation package developed at Daresbury Laboratory by W. Smith, T.R. Forester and I.T. Todorov.
+[http://www.cse.clrc.ac.uk/ccg/software/DL_POLY/index.shtml DL_POLY] is a general purpose serial and parallel [[molecular dynamics]] simulation package developed at Daresbury Laboratory by W. Smith, T.R. Forester and I.T. Todorov <ref>[http://dx.doi.org/10.1016/S0263-7855(96)00043-4  W. Smith and T. R. Forester "DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package", Journal of Molecular Graphics   '''14''' pp. 136-141 (1996)]</ref>
 ==Units==
 DL_POLY employs an interesting set of units which have molecular relevance:
@@ Line 22: / Line 23: @@
 | [[Boltzmann constant]] || <math>k_B</math>|| <math>0.83145 E_0/K </math>
 |}
-==DL_POLY_2==
+==Force field==
 DL_POLY_2 was designed for simulations of up to 30,000 atoms and on parallel computers using up to 100 processors.
-==DL_POLY_3==
+====DL_POLY_3====
 DL_POLY_3 was designed for simulations of order 100,000 to 1,000,000 atoms running on up to 1000 processors.
 *DL_POLY_3 does not handle rigid body molecules.
-==DL_POLY_4==
+====DL_POLY_4====
 The first DL_POLY_4 release is expected early in 2010.
-==DL_MULTI==
+====DL_MULTI====
 A DL_POLY package to simulate rigid molecules with multipoles.
 *[http://dx.doi.org/10.1080/00268970802175308 M. Leslie "DL_MULTI—A molecular dynamics program to use distributed multipole electrostatic models to simulate the dynamics of organic crystals", Molecular Physics '''106''' pp. 1567-1578 (2008)]
@@ Line 35: / Line 72: @@
 The visualisation program [[VMD]] is capable of displaying the HISTORY trajectory file.
 ==References==
-#[http://dx.doi.org/10.1016/S0263-7855(96)00043-4  W. Smith and T. R. Forester "DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package", Journal of Molecular Graphics   '''14''' pp. 136-141 (1996)]
+<references/>
 ==External links==
 *[http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN2.20.pdf DL_POLY_2.20 User Manual (PDF)]

Carl McBride: /* External links */ Updated links to latest versions.

2010-01-25T15:57:48Z

External links: Updated links to latest versions.

← Older revision		Revision as of 17:57, 25 January 2010
Line 38:		Line 38:
	#[http://dx.doi.org/10.1080/08927020290018769 W. Smith, C. W. Yong and P. M. Rodger "DL_POLY: application to molecular simulation", Molecular Simulation '''28''' pp. 385-471 (2002)]		#[http://dx.doi.org/10.1080/08927020290018769 W. Smith, C. W. Yong and P. M. Rodger "DL_POLY: application to molecular simulation", Molecular Simulation '''28''' pp. 385-471 (2002)]
	==External links==		==External links==
	*[http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN2.19.pdf DL_POLY_2.19 User Manual (PDF)]		*[http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN2.20.pdf DL_POLY_2.20 User Manual (PDF)]
	*[http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN3.09.pdf DL_POLY_3.09 User Manual (PDF)]		*[http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN3.10.pdf DL_POLY_3.10 User Manual (PDF)]

	[[Category: Materials modelling and computer simulation codes]]		[[Category: Materials modelling and computer simulation codes]]

Carl McBride: Added a section on Visualising DL_POLY output

2010-01-25T15:55:24Z

Added a section on Visualising DL_POLY output

← Older revision		Revision as of 17:55, 25 January 2010
Line 32:		Line 32:
	A DL_POLY package to simulate rigid molecules with multipoles.		A DL_POLY package to simulate rigid molecules with multipoles.
	*[http://dx.doi.org/10.1080/00268970802175308 M. Leslie "DL_MULTI—A molecular dynamics program to use distributed multipole electrostatic models to simulate the dynamics of organic crystals", Molecular Physics '''106''' pp. 1567-1578 (2008)]		*[http://dx.doi.org/10.1080/00268970802175308 M. Leslie "DL_MULTI—A molecular dynamics program to use distributed multipole electrostatic models to simulate the dynamics of organic crystals", Molecular Physics '''106''' pp. 1567-1578 (2008)]
			==Visualising DL_POLY output==
			The visualisation program [[VMD]] is capable of displaying the HISTORY trajectory file.
	==References==		==References==
	#[http://dx.doi.org/10.1016/S0263-7855(96)00043-4 W. Smith and T. R. Forester "DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package", Journal of Molecular Graphics '''14''' pp. 136-141 (1996)]		#[http://dx.doi.org/10.1016/S0263-7855(96)00043-4 W. Smith and T. R. Forester "DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package", Journal of Molecular Graphics '''14''' pp. 136-141 (1996)]