Orac (MD program)

Last updated
Orac
Original authors Massimo Marchi, Piero Procacci
Developers CEA, Saclay, Paris, FR; Florence University, IT
Initial release1990;35 years ago (1990)
Stable release
5.4.1 / 2010;15 years ago (2010)
Preview release
6.0 / 2016;9 years ago (2016)
Written in Fortran
Operating system Unix, Linux
Platform IA-32, x86-64, NUMA
Available inEnglish
Type Molecular dynamics
License GPL
Website www.chim.unifi.it/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.

Contents

See also

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. CiteSeerX   10.1.1.554.895 . 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. PMID   19824035.
  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.
This page is based on this Wikipedia article
Text is available under the CC BY-SA 4.0 license; additional terms may apply.
Images, videos and audio are available under their respective licenses.