ORAC: Difference between revisions
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Carl McBride (talk | contribs) (New page: [http://www.chim.unifi.it/orac/ ORAC] is a program for running classical simulations of biomolecules. Simulations can be carried out in the [[Microcanonical ensemb...) |
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[http://www.chim.unifi.it/orac/ ORAC] is a program for running classical simulations of [[Biological systems |biomolecules]]. Simulations can be carried out in the [[Microcanonical ensemble |NVE]], NPT, NHP, and [[Canonical ensemble |NVT]] thermodynamic ensembles. The integration of the equations of motion in any ensemble can be carried out with the [[Time step |r-RESPA]] multiple time step integrator and electrostatic interactions can be handled with the Smooth Particle Mesh [[Ewald sum |Ewald method]]. | [http://www.chim.unifi.it/orac/ ORAC] is a program for running classical simulations of [[Biological systems |biomolecules]]. Simulations can be carried out in the [[Microcanonical ensemble |NVE]], NPT, NHP, and [[Canonical ensemble |NVT]] thermodynamic ensembles. The integration of the equations of motion in any ensemble can be carried out with the [[Time step |r-RESPA]] multiple time step integrator and electrostatic interactions can be handled with the Smooth Particle Mesh [[Ewald sum |Ewald method]]. | ||
[[Category: Materials | [[Category: Materials modelling and computer simulation codes]] | ||
Revision as of 20:00, 30 October 2007
ORAC is a program for running classical simulations of biomolecules. Simulations can be carried out in the NVE, NPT, NHP, and NVT thermodynamic ensembles. The integration of the equations of motion in any ensemble can be carried out with the r-RESPA multiple time step integrator and electrostatic interactions can be handled with the Smooth Particle Mesh Ewald method.