Constant-pressure Monte Carlo: Difference between revisions
Carl McBride (talk | contribs) (New page: In '''constant-pressure Monte Carlo''' a trial change in the volume becomes one of the Monte Carlo moves. The weighting function, ''w'', is given by (Ref 1 Eq. 2) :<math>w \simeq ...) |
Carl McBride (talk | contribs) (Added a reference) |
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In '''constant-pressure Monte Carlo''' a trial change in the volume becomes one of the [[Monte Carlo]] moves. | In '''constant-pressure Monte Carlo''' a trial change in the volume becomes one of the [[Monte Carlo]] moves. | ||
The [[weighting function]], ''w'', is given by ( | The [[weighting function]], ''w'', is given by (Eq. 2 in <ref>[http://dx.doi.org/10.1080/00268978400101951 R. Eppenga and D. Frenkel "Monte Carlo study of the isotropic and nematic phases of infinitely thin hard platelets", Molecular Physics '''52''' pp. 1303-1334 (1984)]</ref>) | ||
:<math>w \simeq c \frac{V^N}{N!} \exp \left | :<math>w \simeq c \frac{V^N}{N!} \exp \left\{ -\beta [ U(q^N) +pV ] \right\} </math> | ||
for a change in volume, <math>\Delta V</math>, one has | for a change in volume, <math>\Delta V</math>, one has | ||
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==References== | ==References== | ||
<references/> | |||
;Related reading | |||
*[http://molsim.chem.uva.nl/frenkel_smit Daan Frenkel and Berend Smit "Understanding Molecular Simulation: From Algorithms to Applications", Second Edition (2002)] § 5.4 | |||
[[category: Monte Carlo]] | [[category: Monte Carlo]] | ||
Latest revision as of 10:55, 17 May 2013
In constant-pressure Monte Carlo a trial change in the volume becomes one of the Monte Carlo moves. The weighting function, w, is given by (Eq. 2 in [1])
- 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 w \simeq c \frac{V^N}{N!} \exp \left\{ -\beta [ U(q^N) +pV ] \right\} }
for a change in volume, 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 \Delta V} , one has
- 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 r = \frac{w_{\rm new}}{w_{\rm old}} = \exp \left[ -\beta \left( \Delta U + p\Delta V - Nk_BT \ln \frac{V+\Delta V}{V}\right)\right]}
If 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 r \ge 1} then the move is accepted, and if 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 < r < 1} then r is compared with a random number 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 < x < 1} . If 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 x \le r} then the move is accepted.
References[edit]
- Related reading