Orac (MD program)
Encyclopedia
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. The latest release of Orac may be run in parallel using the standard Message Passing Interface
libraries, allowing replica exchange simulations, multiple walkers metadynamics simulations and multiple steered molecular dynamics nonequilibrium trajectories.
Molecular dynamics
Molecular dynamics is a computer simulation of physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms...
computer program (written in FORTRAN
Fortran
Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing...
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. The latest release of Orac may be run in parallel using the standard Message Passing Interface
Message Passing Interface
Message Passing Interface is a standardized and portable message-passing system designed by a group of researchers from academia and industry to function on a wide variety of parallel computers...
libraries, allowing replica exchange simulations, multiple walkers metadynamics simulations and multiple steered molecular dynamics nonequilibrium trajectories.
External links
See also
- Software for molecular mechanics modeling