Section: Software

MONIQA

MONIQA (MONitoring graphic user Interface for Qm/mm Applications) is a GUI specially designed for the monitoring & steering of the QM/MM application in the ANR CIS NOSSI project. It is based on Tulip, a graph visualization software http://tulip.labri.fr ), used to display atoms and molecules. It proposes two working modes : offline or online. The offline mode is mainly used to load input files of DL_POLY & Siesta, and to prepare the quantum region for the QM/MM coupling. In online mode, the end-user can monitor & interact with the running QM/MM application thanks to EPSN. It is thus possible to visualize molecular and physical data (distances, angles, charges, energies), and to change simulation parameters on-the-fly, such as the target temperature of the system, thermo or barostat parameters, verbosity of output, ... MONIQA is based on QT4. It was developed specifically for the ANR NOSSI project and is available (restricted access) at Inria Gforge: http://nossi.gforge.inria.fr .