DL POLY

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	$t_{0}$	$1\times 10^{-12}$ seconds (picoseconds)
length	$l_{0}$	$1\times 10^{-10}$ metres (Angstroms)
mass	$m_{0}$	$1.66054\times 10^{-27}$ kilograms (amu)
charge	$q_{0}$	$1.60218\times 10^{-19}$ Coulombs (electron charge)
energy	$E_{0}=m_{0}(l_{0}/t_{0})^{2}$	$1.66054\times 10^{-23}$ Joules = 10 J mol$^{-1}$
pressure	$p_{0}=E_{0}/l_{0}^{3}$	$1.66054\times 10^{7}$ 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.

External links

• DL_POLY_2.18 User Manual (PDF)
• DL_POLY_3.08 User Manual (PDF)

References

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