ORAC - Revision history

Carl McBride: Slight tidy

2011-03-23T11:01:42Z

Slight tidy

← Older revision		Revision as of 13:01, 23 March 2011
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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]].		'''ORAC''' is a program for running classical [[Computer simulation techniques \|simulations]] of [[Biological systems \|biomolecules]]<ref>[http://dx.doi.org/10.1002/%28SICI%291096-987X%2819971130%2918:15%3C1848::AID-JCC2%3E3.0.CO;2-O Piero Procacci, Tom A. Darden, Emanuele Paci, Massimo Marchi "ORAC: A Molecular dynamics program to simulate complex molecular systems with realistic electrostatic interactions", Journal of Computational Chemistry '''18''' pp. 1848-1862 (1997)]</ref><ref>[http://dx.doi.org/10.1002/jcc.21388 Simone Marsili, Giorgio Federico Signorini, Riccardo Chelli, Massimo Marchi and Piero Procacci "ORAC: A molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level", Journal of Computational Chemistry '''31''' pp. 1106-1116 (2010)]</ref>. Simulations can be carried out in the [[Microcanonical ensemble \|NVE]], [[Isothermal-isobaric ensemble \|NpT]], [[Isoenthalpic–isobaric ensemble \|NpH]], and [[Canonical ensemble \|NVT]] thermodynamic [[Ensembles in thermostatistics \|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]].
			==References==
			<references/>
			==External links==
			*[http://www.chim.unifi.it/orac/ ORAC home page]
	[[Category: Materials modelling and computer simulation codes]]		[[Category: Materials modelling and computer simulation codes]]

Nice and Tidy at 18:00, 30 October 2007

2007-10-30T18:00:34Z

← Older revision		Revision as of 20:00, 30 October 2007
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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 ~~modeling~~ and ~~Computer~~ simulation codes]]		[[Category: Materials modelling and computer simulation codes]]

Carl McBride: 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...

2007-09-03T13:57:49Z

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...

New page

[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 modeling and Computer simulation codes]]