DL POLY: Difference between revisions
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Carl McBride (talk | contribs) m (Added internal link to pressure) |
Carl McBride (talk | contribs) m (Changed internal link) |
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| length || <math>l_0 </math>|| <math>1\times10^{-10} </math> metres (Angstroms) | | 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]]) | | mass || <math>m_0 </math>|| <math>1.66054\times10^{-27} </math> kilograms ([[Atomic mass units|amu]]) | ||
|- | |- | ||
| charge || <math>q_0 </math>|| <math>1.60218\times10^{-19} </math> Coulombs (electron charge) | | charge || <math>q_0 </math>|| <math>1.60218\times10^{-19} </math> Coulombs (electron charge) | ||
Revision as of 12:02, 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 | 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 } |
