Quantum Chemistry
De e-Ciencia
Quantum chemistry (QC) is a branch of theoretical chemistry, which applies quantum mechanics and quantum field theory to address issues and problems in chemistry. Its computational implementation is called Computational Chemistry (CC), and both terms are often used interchangeably.
Available software
Presently, the following Computational Chemistry codes can be run in the Grid:
Running MPI enabled Computational Chemistry Applications on the Grid
In the past User Forum we were contacted by some researchers interested in the possibility of using Grid infrastructures to run Computational Chemistry software on the Grid using MPI features. As a first step we ported a well know and extended open source software, GROMACS.
GROMACS has been ported and is installed together with the fftw3 libraries in a generally accesible applications software directory on our testbed: VO_ICOMPCHEM_SW_DIR. We have used Open MPI as MPI implementation and GNU compilers.
The SIESTA code is also being installed.
You are welcome to try them out, check if the Grid fits your computational needs, and send us some feedback.
