DL POLY: Difference between revisions

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[http://www.cse.clrc.ac.uk/ccg/software/DL_POLY/index.shtml 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.
[http://www.cse.clrc.ac.uk/ccg/software/DL_POLY/index.shtml 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.
It employs an interesting set of units with molecular relevance:
{| border="1"
|-
| physical quantity || symbol || unit value
|- 
| time  || <math>t_0 </math>  || <math>1\times10^{-12} </math> seconds (picoseconds)
|-
| length || <math>l_0 </math>|| <math>1\times10^{-10} </math> metres (Angstroms)
|-
| mass  || <math>m_0 </math>|| <math>1.66054\times10^{-27} </math> kilograms ([[amu]])
|-
| charge || <math>q_0 </math>|| <math>1.60218\times10^{-19} </math> Coulombs (electron charge)
|-
| energy || <math>E_0=m_0(l_0/t_0)^2 </math>|| <math>1.66054\times10^{-23} </math> Joules = 10 J mol<math>^{-1}</math>
|-
| pressure || <math>p_0=E_0/l_0^3 </math>|| <math>1.66054\times10^{7} </math> Pascal = 166.054 bar
|-
| [[Planck constant]] || <math>\hbar</math>|| <math>6.35078 E_0 t_0 </math>
|-
| [[Boltzmann constant]] || <math>k_B</math>|| <math>0.83145 E_0/K </math>
|}
==References==
==References==
#[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)]
#[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)]
[[Category: Materials modeling and Computer simulation codes]]
[[Category: Materials modeling and Computer simulation codes]]

Revision as of 11:40, 25 October 2007

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.

It employs an interesting set of units with 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


References

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