In computer
software
Software is a set of computer programs and associated software documentation, documentation and data (computing), data. This is in contrast to Computer hardware, hardware, from which the system is built and which actually performs the work.
...
, Orac is a classical
molecular dynamics
Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of th ...
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
Center or centre may refer to:
Mathematics
*Center (geometry), the middle of an object
* Center (algebra), used in various contexts
** Center (group theory)
** Center (ring theory)
* Graph center, the set of all vertices of minimum eccentricity ...
(CECAM). It is written in the programming language
Fortran. In 1997, it was released under a
GNU General Public License
The GNU General Public License (GNU GPL or simply GPL) is a series of widely used free software licenses that guarantee end user
In product development, an end user (sometimes end-user) is a person who ultimately uses or is intended to ulti ...
(GPL). The latest release of Orac may be run in parallel using the standard
Message Passing Interface (MPI) libraries, allowing
replica exchange
Parallel tempering in physics and statistics, is a computer simulation method typically used to find the lowest free energy state of a system of many interacting particles at low temperature. That is, the one expected to be observed in reality. ...
simulations, multiple walkers
metadynamics
Metadynamics (MTD; also abbreviated as METAD or MetaD) is a computer simulation method in computational physics, chemistry and biology. It is used to estimate the free energy and other state functions of a system, where ergodicity is hindered by ...
simulations and multiple steered molecular dynamics
[
] nonequilibrium trajectories.
See also
*
Comparison of software for molecular mechanics modeling
This is a list of computer programs that are predominantly used for molecular mechanics calculations.
See also
* Car–Parrinello molecular dynamics
*Comparison of force-field implementations
* Comparison of nucleic acid simulation softwar ...
References
External links
* {{Official website, www.chim.unifi.it/orac, Università di Firenze, IT
Fortran software
Molecular dynamics software