ORAC: Difference between revisions
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'''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]] | ||
Latest revision as of 13:01, 23 March 2011
ORAC is a program for running classical simulations of biomolecules[1][2]. Simulations can be carried out in the NVE, NpT, NpH, 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.
References[edit]
- ↑ 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)
- ↑ 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)