The ORAC engine is a FORTRAN suite to simulate at the atomistic level complex biosystems.
This software lets you run classical simulations of biomolecules at the atomistic level. Simulations can be carried out in the NVE, NPT, NHP, and NVT thermodynamic ensembles. The integration of the equations of motion in any ensemble is carried out with the r-RESPA multiple time step integrator. Electrostatic interactions can be handled with the Smooth Particle Mesh Ewald method.
There’s support for Replica Exchange MD, Steered MD, and Metadynamics. Release 6 implements a weak scaling parallel algorithm via MPI calls in H-REM/SGE generalized ensemble simulations or driven simulations technologies based on nonequilibrium theorem and a strong scaling parallel approach on the OpenMP layer based on particle decomposition for the computation of the forces.
This is free and open source software.
Website: www1.chim.unifi.it/orac
Support:
Developer: Massimo Marchi, Piero Procacci
License: GNU General Public License
Orac is written in Fortran. Learn Fortran with our recommended free books and free tutorials.
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