DL POLY

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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.

[edit] Units

DL_POLY employs an interesting set of units which have molecular relevance:

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	$k B$	$0.83145 E 0 / K$