DL POLY: Difference between revisions
Jump to navigation
Jump to search
m (Placed external links at foot of page.) |
m (Added note on DL_POLY_4) |
||
| Line 27: | Line 27: | ||
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. | |||
==DL_MULTI== | ==DL_MULTI== | ||
A DL_POLY package to simulate rigid molecules with multipoles. | A DL_POLY package to simulate rigid molecules with multipoles. | ||
Revision as of 14:22, 1 July 2009
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 | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle t_0 } | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 1\times10^{-12} } seconds (picoseconds) |
| length | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle l_0 } | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 1\times10^{-10} } metres (Angstroms) |
| mass | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle m_0 } | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 1.66054\times10^{-27} } kilograms (amu) |
| charge | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle q_0 } | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 1.60218\times10^{-19} } Coulombs (electron charge) |
| energy | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle E_0=m_0(l_0/t_0)^2 } | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 1.66054\times10^{-23} } Joules = 10 J molFailed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle ^{-1}} |
| pressure | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle p_0=E_0/l_0^3 } | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 1.66054\times10^{7} } Pascal = 166.054 bar |
| Planck constant | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \hbar} | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 6.35078 E_0 t_0 } |
| Boltzmann constant | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle k_B} | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 0.83145 E_0/K } |
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_POLY_4
The first DL_POLY_4 release is expected early in 2010.
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)