- Email: Mark.J.Abraham@gmail.com
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- Last connection: 04/23/2018
- 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 ...
- 04:39 PM GROMACS Bug #2485: pull with cylinder geometry
- Can we check for that in grompp?
- 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.
- 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 ...
- 04:52 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.
- 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 ...
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