In a joint effort between computer scientists and theoretical chemists new tools have been developed for Grid applications leading to the efficient management of large computational campaigns in the field of quantum chemical calculations. For that purpose, the Vienna Grid Environment (VGE) software has been successfully extended allowing efficient job submission, status control and data retrieval. In addition, the services of the Compchem Virtual Organization of Enabling Grids for E-science (EGEE) Grid environment have been used. Extensive photodynamical simulation runs using the software packages COLUMBUS and NEWTON-X have been performed on the cis-trans isomerization of a model retinal system, aiming at a detailed picture of the primary processes of vision.
Nonadiabatic Ab-Initio Surface-Hopping Dynamics Calculations in a Grid Environment
GERVASI, Osvaldo;
2007
Abstract
In a joint effort between computer scientists and theoretical chemists new tools have been developed for Grid applications leading to the efficient management of large computational campaigns in the field of quantum chemical calculations. For that purpose, the Vienna Grid Environment (VGE) software has been successfully extended allowing efficient job submission, status control and data retrieval. In addition, the services of the Compchem Virtual Organization of Enabling Grids for E-science (EGEE) Grid environment have been used. Extensive photodynamical simulation runs using the software packages COLUMBUS and NEWTON-X have been performed on the cis-trans isomerization of a model retinal system, aiming at a detailed picture of the primary processes of vision.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
