DL POLY: Difference between revisions

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[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.  
==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:
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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.  
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_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)]
==External links==
==External links==
*[http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN2.18.pdf DL_POLY_2.18 User Manual (PDF)]
*[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/USRMAN3.09.pdf DL_POLY_3.09 User Manual (PDF)]
*[http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN3.09.pdf DL_POLY_3.09 User Manual (PDF)]
==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)]
#[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)]
[[Category: Materials modelling and computer simulation codes]]
[[Category: Materials modelling and computer simulation codes]]

Revision as of 17:42, 16 September 2008

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.

Units

DL_POLY employs an interesting set of units which have molecular relevance:

physical quantity symbol unit value
time seconds (picoseconds)
length metres (Angstroms)
mass kilograms (amu)
charge Coulombs (electron charge)
energy Joules = 10 J mol
pressure Pascal = 166.054 bar
Planck constant
Boltzmann constant

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.

DL_MULTI

A DL_POLY package to simulate rigid molecules with multipoles.

External links

References

  1. 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)
  2. W. Smith, C. W. Yong and P. M. Rodger "DL_POLY: application to molecular simulation", Molecular Simulation 28 pp. 385-471 (2002)