pymdsetup

Enabling the execution of large scale workflows for molecular dynamics simulations

The usage of workflows has led to progress in many fields of science, where the need to process large amounts of data is coupled with difficulty in accessing and efficiently using High Performance Computing platforms. On the one hand, scientists are …

Demo on the use of PyCOMPSs in PyMDSetup

Issued by SuperComputing 2018 - SC18 Barcelona Supercomputing Center - Booth #2038 Title Demo on the use of PyCOMPSs in PyMDSetup