Orac_(MD_program)

Orac (MD program)

Orac (MD program)

Add article description

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

In computer software, Orac is a classical molecular dynamics program, to simulate complex molecular systems at the atomistic level. In 1989-1990, the code was written originally by Massimo Marchi during his stay at International Business Machines (IBM), Kingston (USA). In 1995, the code was developed further at the Centre européen de calcul atomique et moléculaire (CECAM). It is written in the programming language Fortran. In 1997, it was released under a GNU General Public License (GPL).[1] The latest release [2] of Orac may be run in parallel using the standard Message Passing Interface (MPI) libraries, allowing replica exchange simulations, multiple walkers metadynamics[3] simulations and multiple steered molecular dynamics[4] nonequilibrium trajectories.

Quick Facts Original author(s), Developer(s) ...

See also

References

  1. [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. CiteSeerX 10.1.1.554.895. doi:10.1002/(SICI)1096-987X(19971130)18:15<1848::AID-JCC2>3.0.CO;2-O.
  2. [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. PMID 19824035.
  3. [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. [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.
Share this article:

This article uses material from the Wikipedia article Orac_(MD_program), and is written by contributors. Text is available under a CC BY-SA 4.0 International License; additional terms may apply. Images, videos and audio are available under their respective licenses.