VPH Events

High Performance Atomistic Simulations of Physiological Processes workshop

Introduction

The workshop addresses the fast growing demand the Life Sciences put on the capabilities of simulation software and the capacity of this to perform life-realistic simulations. The workshop will present state-of-the-art computational methods for the simulation of biological molecules using three software packages: Dalton (QM), Gromacs (MD) and Discrete (CG). The emphasis will be on both the simulation capacity of these packages and the possibilities they bring to the Life Sciences research as well as on their efficient usage on High Performance supercomputer systems.

Workshop Objectives, Goals, and Expected Outcome

The objective of the workshop is to introduce the audience to advanced state-of-the-art computational methods for the simulation of biological molecules, with an emphasis on the efficient use of supercomputer systems. The workshop will use three software packages: Dalton (QM),Gromacs (MD) and Discrete (CG). The developers of the software packages will be involved in the organisation of the workshop and will present the latest software features, giving guidance on the optimal execution configuration on different hardware architectures (including “fat” cluster nodes and GPGPU accelerators).