GEMS expression of interest for the EGI, EUDAT and INDIGO-datacloud H2020 project proposal EINFRA12 (A)

Abstract

In this paper we present a proposal to empower the Molecular science community with a high level of accuracy ab initio complex simulator of chemical processes through the establishing of an open and collaborative platform for the production, sharing, reusing, management and preservation of data. The proposal is articulated into the following subservices: define the grid of relevant molecular geometries and store them, perform ab initio calculations and store related results, fit the computed ab initio values to a suitable functional form, generate and store the related Potential energy routine, carry out quasi-classical dynamical calculations and store related outcomes, carry out quantum-classical dynamical calculations and store related outcomes, parse dynamical and kinetic data to fine- grained RDFs in the ChemConnect data repository and in the ioChem-BD repository and assemble a prototype inter-departimental cloud (CONCA-cloud).

The proposal is designed as part of the activities to be committed by the Chemistry, Molecular, Materials Sciences and Technologies (CMMST) Virtual Research Community (VRC) within the joint EGI, EUDAT and INDIGO-DataCloud H2020 project for the EINFRA12 (a) call.