Webinar: Best bang for your buck: Optimizing cluster and simulation setup for GROMACS (7 September 2016)


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Join us on Wednesday 7th September for the 6th webinar in BioExcel’s webinar series on computational methods and applications for biomolecular research. The series cover broad topics related to the latest development of major software packages; their application to modelling and simulation; best practices for performance tuning and efficient usage on HPC and novel architectures; introductory tutorials for novel users and much more.

The webinars include an audience Q&A session during which attendees can ask questions and make suggestions. They are a great opportunity to interact with the main code developers.

The next webinar in the series will be:

Webinar: “Best bang for your buck: Optimizing cluster and simulation setup for GROMACS”
Presenter: Carsten Kutzner
Date: Wednesday, 7th September, 2016
Time: 16:00-17:00 CET (Central European Time)

Registration: Free – register online at https://attendee.gotowebinar.com/register/8163911596647530243. After registering, you will receive a confirmation email containing information about joining the webinar.

Best bang for your buck: Optimizing cluster and simulation setup for GROMACS

CarstenCarsten Kutzner

IMax Planck Institute for Biophysical Chemistry
Theoretical and computational biophysics department
Am Fassberg 11, 37077 Göttingen, Germany


http://www.mpibpc.mpg.de/grubmueller/kutzner

Abstract: Molecular dynamics (MD) simulations typically run for weeks or months even on modern computer clusters. Choosing optimal runtime settings and cost-effective hardware for carrying out these simulations considerably increases the trajectory output. We will discuss how to optimize GROMACS performance on various hardware, and which hardware gives the “best bang for your buck”.

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