GROMACS development

05/05/2017

04:03 PM GROMACS Bug #2141: Each new invocation of mdrun needs it's own setting to use MPI on 28 cores

Regarding multiple assignment: This discussion reminded me of a document linked from one of the tutorials linked thro...

04/22/2017

09:47 PM GROMACS Revision b8ca813b: ignore OS X Finder metadata

Change-Id: I15dbf21ccf4157372c0f4f2d5b699a5d36a0618c

09:42 PM GROMACS Revision db59cd98: sort ignored file extensions

Change-Id: I9c84e10c2371f841cf530239d8748dacd12c4b63

09:40 PM GROMACS Revision ab1acf0c: ignore g++ precompiler header output

Change-Id: Id23eca3422a50817b9e3b49ff49c6fb4e85b4d11

03/17/2017

05:18 PM GROMACS Revision 726842c6: Add an extra verbose target for docs

In reference to issue #2138
The "full" documentation does not include
several options that make it easier to dig
thr...

03/13/2017

11:37 PM GROMACS Task #2045: API design and language bindings

Addressing Teemu's comments, I think we can support several levels of API, but the highest levels will both take fo...

06:44 PM GROMACS Feature #2138: Fast verbose doxygen output

Okay, so Jenkins uses the compact variant and Jenkins should build without warnings and therefore it is undesirable t...

03/12/2017

08:45 PM GROMACS Feature #2139 (New): More precise/explicit documentation conventions

When viewing the "library" or "full" documentation generated by doxygen, it is hard to tell whether the documentation...

08:21 PM GROMACS Feature #2138 (Closed): Fast verbose doxygen output

Various doxygen features allow the automatically built documentation to be more
verbose and useful for exploring the...

02/20/2017

12:48 AM GROMACS Feature #1137: Proposal for integrator framework (do_md) in future GROMACS

Michael Shirts wrote:
> > The Simulation class currently has responsibility for holding some data structures and doi...