Difference between revisions of "Velocity Verlet algorithm"

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The '''Velocity Verlet algorithm''' for use in [[molecular dynamics]] is given by
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The '''Velocity Verlet algorithm''', for use in [[molecular dynamics]], is given by <ref>[http://dx.doi.org/10.1103/PhysRev.159.98 Loup Verlet "Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules", Physical Review '''159''' pp. 98-103 (1967)]</ref>:
  
 
:<math>r(t + \delta t) = r (t) + \delta t v(t) + \frac{1}{2} \delta t^2 a(t)</math>
 
:<math>r(t + \delta t) = r (t) + \delta t v(t) + \frac{1}{2} \delta t^2 a(t)</math>
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:<math>v \left(t+  \delta t\right) = v(t) + \frac{1}{2} \delta t [ a(t) + a(t+\delta t)]</math>
 
:<math>v \left(t+  \delta t\right) = v(t) + \frac{1}{2} \delta t [ a(t) + a(t+\delta t)]</math>
  
where <math>r</math> is the position, <math>v</math> is the velocity, <math>a</math> is the acceleration and <math>t</math> is the time.
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where <math>r</math> is the position, <math>v</math> is the velocity, <math>a</math> is the acceleration and <math>t</math> is the time. <math>\delta t</math> is known as the [[time step]].
 
==See also==
 
==See also==
 
*[[Verlet leap-frog algorithm]]
 
*[[Verlet leap-frog algorithm]]
 
==References==
 
==References==
#[http://dx.doi.org/10.1103/PhysRev.159.98 Loup Verlet "Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules", Physical Review '''159''' pp. 98-103 (1967)]
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<references/>
#[http://dx.doi.org/10.1063/1.442716    William C. Swope,  Hans C. Andersen,    Peter H. Berens and Kent R. Wilson "A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters", Journal of Chemical Physics '''76''' pp. 637-649 (1982)]
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'''Related reading'''
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*[http://dx.doi.org/10.1063/1.442716    William C. Swope,  Hans C. Andersen,    Peter H. Berens and Kent R. Wilson "A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters", Journal of Chemical Physics '''76''' pp. 637-649 (1982)]
 
==External resources==
 
==External resources==
 
*[ftp://ftp.dl.ac.uk/ccp5/ALLEN_TILDESLEY/F.04  Velocity version of Verlet algorithm ] sample FORTRAN computer code from the book [http://www.oup.com/uk/catalogue/?ci=9780198556459 M. P. Allen and D. J. Tildesley "Computer Simulation of Liquids", Oxford University Press (1989)].
 
*[ftp://ftp.dl.ac.uk/ccp5/ALLEN_TILDESLEY/F.04  Velocity version of Verlet algorithm ] sample FORTRAN computer code from the book [http://www.oup.com/uk/catalogue/?ci=9780198556459 M. P. Allen and D. J. Tildesley "Computer Simulation of Liquids", Oxford University Press (1989)].
 
[[category: Molecular dynamics]]
 
[[category: Molecular dynamics]]

Revision as of 10:20, 26 November 2010