UC-NGI-CZ-I

From EGI Knowledge Base

Use Case title: Utilization of computational chemistry/molecular modelling packages

Short description: A research group dealing with computational chemistry studies (involving mostly biomolecular dynamics simulations and quantum mechanics calculations) wants to perform their studies using worldwide grid environment (i.e. EGI infrastructure). How these types of calculations requiring long time computational jobs (i.e. running for weeks even months) and needing intensive support for parallel run (i.e. MPI) will be supported by the available infrastructure? Will there be any direct support from the middleware side?

Actors involved: small to medium research group of end-users but potentially widely distributed, local NGI representatives