DL POLY: Difference between revisions
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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)] | *[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)] | ||
==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/USRMAN2.19.pdf DL_POLY_2.19 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)] | ||
[[Category: Materials modelling and computer simulation codes]] | [[Category: Materials modelling and computer simulation codes]] |
Revision as of 19:00, 11 December 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.
References
- 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)
- W. Smith, C. W. Yong and P. M. Rodger "DL_POLY: application to molecular simulation", Molecular Simulation 28 pp. 385-471 (2002)