www.freechemical.info

338 Database entries



ORAC


Ratings:    0  votes
Please vote:   

OS: Linux

License: Freeware. GPL





This is the the ORAC engine, a FORTRAN suite to simulate at the atomistic level complex biosystems. The previous release (4.0) of the ORAC code included multiple time steps integration, Smooth Particle Mesh Ewald method, constant pressure and constant temperature simulations.

The present release has been supplemented with the most advanced techniques for enhanced sampling in atomistic systems including replica exchange with solute tempering, metadynamics on multidimensional reaction coordinates subspaces, and potential of mean force reconstruction along arbitrary reaction paths using non equilibrium molecular dynamics techniques.

All these computational technologies have been implemented on parallel architectures using the standard MPI communication protocol.

http://www.chim.unifi.it/orac/



webmaster@freechemical.info