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DL_POLY [1] [2] 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


DL_POLY employs an interesting set of units which have molecular relevance [3].:

physical quantity symbol unit value
time t_0 1\times10^{-12} seconds (picoseconds)
length l_0 1\times10^{-10} metres (Angstroms)
mass m_0 1.66054\times10^{-27} kilograms (amu)
charge q_0 1.60218\times10^{-19} Coulombs (electron charge)
energy E_0=m_0(l_0/t_0)^2 1.66054\times10^{-23} Joules = 10 J mol^{-1}
pressure p_0=E_0/l_0^3 1.66054\times10^{7} Pascal = 166.054 bar
Planck constant \hbar 6.35078 E_0 t_0
Boltzmann constant k_B 0.83145 E_0/K

Force field[edit]

The force field used in DL_POLY consists (or can consist) of the following components [4]:

Constraint algorithms[edit]

DL POLY can use either the SHAKE or the RATTLE algorithms as well as Q-SHAKE [5].

Versions of DL_POLY[edit]

The current version of DL_POLY is DL_POLY_4.07

Previous versions[edit]


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 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.

Other versions[edit]


A DL_POLY package to simulate rigid molecules with multipoles [6].

Visualising DL_POLY output[edit]

The visualisation program VMD is capable of displaying the HISTORY trajectory file.


External links[edit]