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Provide workshop materials to introduce programmers and scientists to OpenMM and features in version 4.0 (AMOEBA, Python-based application layer,...)

OpenMM is open-source software that enables molecular dynamics (MD) simulations to be accelerated on high performance computer architectures. It has demonstrated speed ups for both implicit solvent and explicit solvent simulations on graphics processing units (GPUs) (see benchmarks at http://wiki.simtk.org/openmm/Benchmarks).

With the new application layer in its recent 4.0 release, OpenMM allows non-programmers to easily and quickly run MD simulations and develop custom algorithms on GPUs, while continuing to enable programmers to integrate OpenMM into their own programs.

This workshop is designed for those interested in accelerating MD simulations on GPUs and/or developing new MD algorithms that can automatically be implemented and accelerated on GPUs. No programming background is required, though programming topics will also be covered for those who are interested in them.

During the workshop, participants will gain hands-on experience using OpenMM's new application layer and application programming interface (API). They will learn to:

  • Set up and run an MD simulation on a GPU using both PDB and AMBER files

  • Create a custom force to apply to their simulations

  • Customize simulations through Python scripting

They will also have time to work with the OpenMM development team on their own research project.