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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.
<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>
It employs an interesting set of units with molecular relevance:
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==
DL_POLY employs an interesting set of units which have molecular relevance <ref> source: DL_POLY User Manual (v. 2.20) &sect; 1.3.10</ref>.:
{| border="1"
{| border="1"
|-  
|-  
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| length || <math>l_0 </math>|| <math>1\times10^{-10} </math> metres (Angstroms)
| length || <math>l_0 </math>|| <math>1\times10^{-10} </math> metres (Angstroms)
|-
|-
| mass  || <math>m_0 </math>|| <math>1.66054\times10^{-27} </math> kilograms ([[Atomic mass units|amu]])
| mass  || <math>m_0 </math>|| <math>1.66054\times10^{-27} </math> kilograms ([[amu]])
|-
|-
| charge || <math>q_0 </math>|| <math>1.60218\times10^{-19} </math> Coulombs (electron charge)
| charge || <math>q_0 </math>|| <math>1.60218\times10^{-19} </math> Coulombs (electron charge)
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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==
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) &sect; 4.1.3</ref>:
*Chemical bond potentials:
**[[Harmonic bond potential]]
**[[Morse potential]]
**[[Lennard-Jones model | Lennard-Jones 12-6]]
**[[Restraint bond potential]]
**[[Quartic bond potential]]
**[[Buckingham potential]]
**[[FENE potential]]
*Angle potentials:
**[[Harmonic angle potential]]
**[[Quartic angle potential]]
**[[Truncated harmonic angle potential]]
**[[Screened harmonic angle potential]]
**[[Screened Vessal angle potential]]
**[[Truncated Vessal angle potential]]
**[[Harmonic cosine angle potential]]
**[[Cosine angle potential]]
**[[MM stretch-bend angle potential]]
**[[COMPASS stretch-stretch]]
**[[COMPASS stretch-bend]]
**[[COMPASS all terms]]
*Dihedral angle potentials:
**[[Cosine dihedral angle potential]]
**[[Harmonic dihedral angle potential]]
**[[Harmonic cosine dihedral angle potential]]
**[[Triple cosine dihedral angle potential]]
**[[Ryckaert-Bellemans dihedral angle potential]]
***[[Flourinated Ryckaert-Bellemans dihedral angle potential]]
**[[OPLS | OPLS dihedral angle potential]]
*Inversion angle potentials:
**[[Harmonic inversion angle potential]]
**[[Harmonic 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
==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) &sect; 2.5.2</ref>.
==Versions of DL_POLY==
The current version of DL_POLY is DL_POLY_4.07
====Previous 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_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.
====Other versions====
;DL_MULTI
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>.


==Visualising DL_POLY output==
 
The visualisation program [[VMD]] is capable of displaying the HISTORY trajectory file.
==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==
[[Category: Materials modeling and Computer simulation codes]]
*[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/USRMAN3.10.pdf DL_POLY_3.10 User Manual (PDF)]
 
 
 
[[Category: Materials modelling and computer simulation codes]]
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