Orac (MD program)

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

  • Software for molecular mechanics modeling

Wikimedia Foundation. 2010.

Игры ⚽ Поможем написать курсовую

Look at other dictionaries:

  • ORAC — or Orac may refer to: Oxygen radical absorbance capacity, a scalar value derived in the laboratory for comparing the antioxidant content of different foods or nutritional supplements Office of the Registrar of Aboriginal Corporations, former name …   Wikipedia

  • Dragon Flyz — is a television program created by Gaumont Pictures that ran for approximately two or three years, accompanied by a line of toy action figures. The program centered on a coalition known as the Dragonators (a combination of dragon and aviators ),… …   Wikipedia

  • List of fictional computers — Computers have often been used as fictional objects in literature, movies and in other forms of media. Fictional computers tend to be considerably more sophisticated than anything yet devised in the real world. This is a list of computers that… …   Wikipedia

  • Blackberry — This article is about the fruit. For the smartphone, see BlackBerry. For other uses, see Blackberry (disambiguation). Not to be confused with black raspberry. Blackberry Ripe, ripening and unripe blackberries on …   Wikipedia

  • Tea — For other uses, see Tea (disambiguation). Tea Longjing tea being infused in a glass …   Wikipedia

  • Mike Caro — in the 2006 World Series of Poker Nickname(s) The Mad Genius Hometown Signal Hill, California Born May 16 …   Wikipedia

  • Starlink Project — The Starlink Project, referred to by users as Starlink and by developers as simply The Project , was a UK astronomical computing project which supplied general purpose data reduction software. Until the late nineties, it also supplied computing… …   Wikipedia

  • Fremdenverkehrsverband — Touristen vor dem Kiyomizu Tempel in Kyoto (Japan) Tourismus ist ein Überbegriff für Reisen, die Reisebranche und das Gastgewerbe und seit den 1980er Jahren gebräuchlich. Bis dahin wurde der Wirtschaftszweig bzw. das Gesellschaftsphänomen als… …   Deutsch Wikipedia

  • Fremdenverkehrsverein — Touristen vor dem Kiyomizu Tempel in Kyoto (Japan) Tourismus ist ein Überbegriff für Reisen, die Reisebranche und das Gastgewerbe und seit den 1980er Jahren gebräuchlich. Bis dahin wurde der Wirtschaftszweig bzw. das Gesellschaftsphänomen als… …   Deutsch Wikipedia

  • Tourismusindustrie — Touristen vor dem Kiyomizu Tempel in Kyoto (Japan) Tourismus ist ein Überbegriff für Reisen, die Reisebranche und das Gastgewerbe und seit den 1980er Jahren gebräuchlich. Bis dahin wurde der Wirtschaftszweig bzw. das Gesellschaftsphänomen als… …   Deutsch Wikipedia

Share the article and excerpts

Direct link
… Do a right-click on the link above
and select “Copy Link”