Mark Abraham
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- Registered on:
- Last connection: 04/22/2014
Projects
- Benchmark suite (Manager, 01/08/2013)
- Documentation (Manager, Developer, 01/17/2011)
- Gromacs (Manager, Developer, 01/06/2011)
- Next-generation analysis tools (Manager, Developer, 01/08/2013)
- Regression tests suite (Manager, 01/05/2011)
- Source code reorganization (Manager, Developer, 12/12/2012)
- Support Platforms (Manager, Developer, 01/12/2011)
Activity
Reported issues: 126
Today
- 07:46 PM Gromacs Bug #1400: Can't reproduce results on DPPC with reaction field under version 4.5.3 compared to 4.0.7
- Alternatively, if we want to try to identify the underlying issue, then the best approach is likely to do a git bisec...
04/22/2014
- 09:23 PM Gromacs Bug #1400: Can't reproduce results on DPPC with reaction field under version 4.5.3 compared to 4.0.7
- There's pretty limited interest from GROMACS devs in RF and/or twin-range setups, and the group-style cutoff-scheme i...
- 06:45 PM Gromacs Bug #1372: Energy drift - comparison of double and single precision
- guillaume chevrot wrote:
> I compared the total energy of 2 simulations:
> lysozyme in water / NVE ensemble / singl... - 06:19 PM Gromacs Bug #1487 (New): do_cpt_enerhist sets variables that are not used
- In commit:23237c76 there was an attempt to add support for something about keeping energy averages across checkpoints...
04/17/2014
- 09:57 PM Gromacs Bug #1463: Potential modifier potential-switch gives incorrect forces for perturbed pairs
- Michael Shirts wrote:
> > It's not "being set to zero," it defaults to zero and is never assigned to again. Reasonab... - 07:41 PM Gromacs Bug #1463: Potential modifier potential-switch gives incorrect forces for perturbed pairs
- Michael Shirts wrote:
> Mark Abraham wrote:
> > Michael Shirts wrote:
> >
> > > Anytime rX-switch and rX, where ... - 06:50 PM Gromacs Bug #1463: Potential modifier potential-switch gives incorrect forces for perturbed pairs
- Michael Shirts wrote:
> Anytime rX-switch and rX, where X is vdw or coul are different by too much should be flagg... - 03:35 PM Gromacs Bug #1463: Potential modifier potential-switch gives incorrect forces for perturbed pairs
- Michael Shirts wrote:
> > Typo for rvdw=2.0 in cut_12?
>
> yes:
The result for cut_12 looked perhaps like an o... - 10:58 AM Gromacs Revision f47379a1: Merge "Merge release-5-0 into master"
- 08:11 AM Gromacs Bug #1463: Potential modifier potential-switch gives incorrect forces for perturbed pairs
- Great. Am assuming this was done with fdda24990 i.e. patch 9 of https://gerrit.gromacs.org/#/c/3275/.
Typo for rvd...
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