Editing DL POLY
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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/10.1016/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> | ||
==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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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 | ||
==== | ====Previos 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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====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. | ||
*[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== | ||
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<references/> | <references/> | ||
==External links== | ==External links== | ||
*[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]] |