Webinar: AMBER 14 & GPUs – Creating the World’s Fastest MD Package

Please join us on May 13th for a webinar presented by Professor Ross Walker of UC San Diego, Professor Adrian Roitberg of University of Florida and Scott Le Grand of Amazon Web Services. This webinar will provide an overview of the AMBER Molecular Dynamics Software package with focus on new GPU accelerated features in the recently released version 14. This includes details of peer-to-peer support and optimizations, which have resulted in version 14 being the fastest MD software package on NVIDIA GPUs. Other GPU features include support for multi-dimensional replica exchange MD, hydrogen mass repartitioning, and support-as-a-service on Amazon Web Services. Benchmarks will be provided, along with recommended hardware choices. This webinar is planned for May 13th 2014 at 9.00 AM Pacific Time. Register at:

by guest author: Perri Needham, UCSD


Annotatr and The MD Club

Some months ago, Bosco Ho, Molecular Dynamics (MD) boy wonder and HTML5 wiz, contacted a group of scientists, myself included, to start a world wide Journal Club (JC). The subject: Molecular Dynamics, the venue? Annotatr – a mashup of CiteULike and Disqus. The motivation behind Annotatr was to get scientists to comment on articles (lower the energy barrier if you prefer).

Since then the MD JC had several prolific sessions, discussing some great MD papers on which I’ll discuss briefly below, as well as recently, a completely unrelated theoretical evolutionary paper just to broaden our horizons.


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