Orac (MD program)

OracOriginal author(s)| Massimo Marchi, Piero Procacci

|

Developer(s)| CEA, Saclay, Paris, FR; Florence University, IT
Initial release| 1990; 36 years ago (1990)
Stable release|

5.4.1 / 2010; 16 years ago (2010)

Preview release|

6.0 / 2016; 10 years ago (2016)

Written in| Fortran
Operating system| Unix, Linux
Platform| IA-32, x86-64, NUMA
Available in| English
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.

## See also

* Comparison of software for molecular mechanics modeling

## 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. 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. doi:10.1088/0034-4885/71/12/126601. Bibcode: 2008RPPh...71l6601L.
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

* , Università di Firenze, IT

0.00

(0 votes)

Original source: https://en.wikipedia.org/wiki/Orac (MD program). Read more

|

Retrieved from "https://handwiki.org/wiki/index.php?title=Software:Orac_(MD_program)&oldid=462157"