[gmx-developers] GROMACS weekly update

Mark Abraham mark.j.abraham at gmail.com
Mon Aug 15 20:12:32 CEST 2016

Hi devs,

We're starting a new initiative to try to keep people in the loop of things
that are going on, or need input. If you've got ideas for things to do (or
not do), please let us know!

This Wednesday is the next in our fortnightly water-cooler style discussion
telcos, 17:00 Stockholm time (CEST). Past attendees have an email
invitation, which I hope will prove to be recurring (do let me know if
something looks wrong). Do drop me a line if you want to join in!

Berk fixed some long-standing issues with the ancient distance-restraint
code, which had been on the list of things we might have to delete for lack
of maintainers. If you want to get a handle on how indexing atoms has to
work in parallel, you can help with a review at

Otherwise, John and Roland's proposed replacement for intra-rank threading
https://gerrit.gromacs.org/5998 and Teemu's work cleaning up topology data
structures (
are some things people might find interesting to know about / review.

On Redmine, Chris Neale found an issue with hdb that probably isn't rocket
science to improve if someone is keen:

Have a good week!

GROMACS Development Manager
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