GROMACS development

06/23/2018

12:27 PM GROMACS Bug #2559 (New): "Managing long simulations" documentation error

I think the section "Restarts without checkpoint files" in docs/user-guide/managing-simulations.rst has not been true...

05/24/2018

02:35 PM GROMACS Feature #2224: Proposed feature: conditional stop

I have some preliminary experimentation in another project at https://github.com/kassonlab/gromacs-gmxapi/pull/15/fil...

01/08/2018

04:12 PM GROMACS Task #2375: Clarify execution phases for MD simulation

Erik Lindahl wrote:
> For the first step, I think it will be much simpler to move/modify existing code so that all r...

01/07/2018

12:21 AM GROMACS Task #2375 (New): Clarify execution phases for MD simulation

In support of a roadmap to an API layer between the user interface and the MD simulation machinery, one early set of ...

11:54 PM GROMACS Feature #2139: More precise/explicit documentation conventions

Teemu Murtola wrote:
> "section" is used in all of doxygen.rst only to refer to 1) sections of text in the documenta...

10:32 PM GROMACS Task #2355: update bundled googletest

Mark Abraham wrote:
> This had its first official release in sevreal years during 2017, so we should update the vers...

09/02/2017

08:40 PM GROMACS Revision f38e1c01: Remove macro that confuses some debuggers

Replace FF macro with a lambda capturing a copy of Flags
to test for PCA flag bits set.
Change-Id: I9e87dc883d30c9c5...

08:23 AM GROMACS Revision 7f6172fd: make a box parameter const

Change-Id: I6d9f472ac73f8d9fdde5b4dbd7ffdfc18544f634

08/31/2017

02:39 PM GROMACS Revision 47a6ba5a: Add more git ignores

Make it easier to work with some editors and packagers.
Change-Id: I582f76d4e160c02c3614219805c7ccd12af4de55

08/30/2017

09:44 PM GROMACS Revision c7234668: normalize some C header includes

Change-Id: I26f10375d7021c01718c2b0d26251963509880e2