Mark Abraham

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  • Last connection: 04/22/2014

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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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