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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. | |||
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: | ||
{| 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> | ||
|} | |} | ||
== | ==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 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== | ||
The first DL_POLY_4 release is expected early in 2010. | |||
A DL_POLY package to simulate rigid molecules with multipoles | ==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)] | |||
==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. | ||
==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/10.1080/08927020290018769 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/USRMAN2.20.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]] |