Orac (MD program)

This article is about a molecular dynamics program. For more meanings of the word Orac, see ORAC.

Orac is a classical molecular dynamics computer program (written in FORTRAN language) for simulating complex molecular systems at the atomistic level. The code was written originally in 1989-90 by Massimo Marchi during his stay at IBM, Kingston (USA). The code was further developed at CECAM in 1995 and released under the GPL license in 1997.[1] The latest release [2] of Orac may be run in parallel using the standard Message Passing Interface libraries, allowing replica exchange simulations, multiple walkers metadynamics[3] simulations and multiple steered molecular dynamics[4] nonequilibrium trajectories.

References

  1. ↑ Procacci, P.; Darden, T.A.; Paci, E.; Marchi, M. (1997). "ORAC: A Molecular Dynamics Program to Simulate Complex Molecular Systems with Realistic Electrostatic Interactions". Journal of Computational Chemistry 18 (15): 1848–1862. doi:10.1002/(SICI)1096-987X(19971130)18:15<1848::AID-JCC2>3.0.CO;2-O.
  2. ↑ Marsili, S.; Signorini, G.F.; Chelli, R.; Marchi, M.; Procacci, P. (2010). "ORAC: A molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level". Journal of Computational Chemistry 31 (5): 1106–1116. doi:10.1002/jcc.21388.
  3. ↑ Laio, A.; Gervasio, F. L. (2008). "Metadynamics: A method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science". Reports on Progress in Physics 71 (12): 126601. Bibcode:2008RPPh...71l6601L. doi:10.1088/0034-4885/71/12/126601.
  4. ↑ Isralewitz, B.; Gao, M.; Schulten, K. (2001). "Steered molecular dynamics and mechanical functions of proteins". Current Opinion in Structural Biology 11 (2): 224–230. doi:10.1016/S0959-440X(00)00194-9. PMID 11297932.

External links

See also

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