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Carsten Kutzner

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12/05/2018

03:21 PM GROMACS Feature #2791 (In Progress): Implement a module for lambda-dynamics simulations (lambda_site module)

11/29/2018

02:01 PM GROMACS Bug #2781 (Closed): mdrun 2018 using SD integrator segfaults when attempting to read from checkpoint file
We have a small mixture system of water/alkanol using the SD integrator. It runs fine and stable in v. 2018, however ...

11/28/2018

01:13 PM GROMACS Bug #2778: Some pictures appear too small in the web reference manual
Just tested this again. I am post 2019-beta3, so I1c49d683d971a5bf0b0ce217f7e9ecd60603e6e6 is in.
However, make webp...
11:27 AM GROMACS Bug #2778: Some pictures appear too small in the web reference manual
I found out that the problem I originally reported (wrong rotation of some figures) was not caused by GROMACS but ult...

11/27/2018

02:19 PM GROMACS Bug #2778 (Closed): Some pictures appear too small in the web reference manual
In the Analysis section e.g. (analysis.rst)
Fig. 50 The window of gmx view showing a box of water
Fig. 51
Fig. 53
...

11/14/2018

12:56 PM GROMACS Bug #2757 (Closed): mdrun refuses to start with .cpt if nsteps is -1 in .tpr
Should be reproducible with any .tpr that has nsteps -1 and a checkpoint file.
Error was introduced in commit 4dcb...

10/30/2018

04:58 PM GROMACS Task #2569: announce deprecations in GROMACS 2019
Mark Abraham wrote:
> Carsten Kutzner wrote:
> > mdrun-only builds are extremely useful on heterogeneous clusters. ...
01:30 PM GROMACS Task #2569: announce deprecations in GROMACS 2019
mdrun-only builds are extremely useful on heterogeneous clusters. When I build a specific GROMACS version, I build ev...

06/01/2018

03:05 PM GROMACS Bug #2075: ICC17u1 on KNL fails ED regressiontest
Probably not.

05/10/2018

02:45 PM GROMACS Revision 960bfd69: Introduce helper classes for force provider input and output
This patch introduces two structs, ForceProviderInput and ForceProviderOutput,
which are used for calling IForceProvi...

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