Grid-Workflows in Molecular Science

Abstract

Computational Chemistry gathers information about properties of molecules based on compute intensive simulations. In this area, workflows are an essential instrument for managing complex simulations cascades. The aim of the MoSGrid project is an easy to use Grid integration of such workflows based on a portal that covers the complexity. This paper presents an initial general description of workflows for molecular science and details the result based on two examples for the integration of Gaussian and Gromacs.