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| DL_POLY
| | [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. DL_POLY employs an interesting set of units which have molecular relevance: |
| <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>
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| <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>
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| 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==
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| 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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| | [[Boltzmann constant]] || <math>k_B</math>|| <math>0.83145 E_0/K </math> | | | [[Boltzmann constant]] || <math>k_B</math>|| <math>0.83145 E_0/K </math> |
| |} | | |} |
| ==Force field==
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| 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>:
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| *Chemical bond potentials:
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| **[[Harmonic bond potential]]
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| **[[Morse potential]]
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| **[[Lennard-Jones model | Lennard-Jones 12-6]]
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| **[[Restraint bond potential]]
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| **[[Quartic bond potential]]
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| **[[Buckingham potential]]
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| **[[FENE potential]]
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| *Angle potentials:
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| **[[Harmonic angle potential]]
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| **[[Quartic angle potential]]
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| **[[Truncated harmonic angle potential]]
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| **[[Screened harmonic angle potential]]
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| **[[Screened Vessal angle potential]]
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| **[[Truncated Vessal angle potential]]
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| **[[Harmonic cosine angle potential]]
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| **[[Cosine angle potential]]
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| **[[MM stretch-bend angle potential]]
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| **[[COMPASS stretch-stretch]]
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| **[[COMPASS stretch-bend]]
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| **[[COMPASS all terms]]
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| *Dihedral angle potentials:
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| **[[Cosine dihedral angle potential]]
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| **[[Harmonic dihedral angle potential]]
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| **[[Harmonic cosine dihedral angle potential]]
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| **[[Triple cosine dihedral angle potential]]
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| **[[Ryckaert-Bellemans dihedral angle potential]]
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| ***[[Flourinated Ryckaert-Bellemans dihedral angle potential]]
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| **[[OPLS | OPLS dihedral angle potential]]
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| *Inversion angle potentials:
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| **[[Harmonic inversion angle potential]]
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| **[[Harmonic inversion angle potential]]
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| **[[Planar inversion angle potential]]
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| *Tethering potentials:
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| *Non-bonded potentials
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| *Three-body potentials
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| *Four-body potentials
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| *Metal potentials
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| **[[Embedded atom model]]
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| **[[Finnis-Sinclair]]
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| **[[Sutton-Chen]]
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| **[[Gupta potential]]
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| *External fields
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| ==Constraint algorithms==
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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>.
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| ==Versions of DL_POLY==
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| The current version of DL_POLY is DL_POLY_4.07
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| ====Previous versions====
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| ;DL_POLY_2
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| 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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| ;DL_POLY_3
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| DL_POLY_3 was designed for simulations of order 100,000 to 1,000,000 atoms running on up to 1000 processors.
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| *DL_POLY_3 does not handle rigid body molecules.
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| ====Other versions====
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| ;DL_MULTI
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| 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>.
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| ==Visualising DL_POLY output==
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| The visualisation program [[VMD]] is capable of displaying the HISTORY trajectory file.
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| ==References== | | ==References== |
| <references/>
| | #[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==
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| *[http://www.stfc.ac.uk/SCD/research/app/ccg/software/DL_POLY/44516.aspx DL_POLY Home page]
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| *[http://community.hartree.stfc.ac.uk/portal/site/DL_SOFTWARE DL_Software Portal]
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| *[http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN2.20.pdf DL_POLY_2.20 User Manual (PDF)]
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| *[http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN3.10.pdf DL_POLY_3.10 User Manual (PDF)]
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| [[Category: Materials modelling and computer simulation codes]] | | [[Category: Materials modelling and computer simulation codes]] |