GROMACS development

Today

02:12 PM GROMACS Revision 5ae5bf42: Refactor SD update

The former use of multiple boolean control variables made the logic
hard to follow. Without constraints, the two part...

09:11 AM GROMACS Bug #2485: pull with cylinder geometry

Alex Smolyanitsky wrote:
> I am suppressing warnings that are completely harmless -- we messed with the ff files in ...

04/24/2018

04:39 PM GROMACS Bug #2485: pull with cylinder geometry

Can we check for that in grompp?

04/23/2018

12:14 AM GROMACS Bug #2485: pull with cylinder geometry

If you can, sharing also your inputs to grompp might be useful for observing that it does indeed behave well under ot...

12:04 AM GROMACS Bug #2374: GPU detection claims fallback despite this clashing with command line user request

Targeting 2018.2, assuming this is still an issue we should fix.

04/18/2018

06:37 PM GROMACS Bug #2482: Atoms/molecules in freezegrps move and system crashes

@gmx check -s1 200ns-NVT-Eq-Gromacs5.1.4.tpr -s2 200ns-NVT-Eq-from-200ns.tpr@ suggests there are meaningful differenc...

05:53 PM GROMACS Revision 13fed60d: Introduce gmx_used_in_debug

Sometimes variables are only used to support assertions or other debug
code. This alternative annotation makes clear ...

04/17/2018

04:52 PM GROMACS Task #2481 (New): gmx check -m writes latex methods section, but has not been kept up to date

If someone wants to adopt this, it does sound like a useful thing so that GROMACS users can generate templated text f...

10:03 AM GROMACS Revision e9a53455: Shift per-step control logic to do_md

There are multiple reasons why do_md can decide this is the last step,
so we should be consistent about it.
Refs #17...

10:03 AM GROMACS Revision acc3940a: Break apart update_constraints

There are four distinct kinds of work being done, and never was any
call to update_constraints doing all of them, so ...