GROMACS development

04/10/2019

11:27 AM GROMACS Task #2919: C++ style guidelines for namespace use

+1

04/04/2019

05:30 PM GROMACS Bug #2918 (Resolved): mdrun segfaults with group scheme .tpr

Applied in changeset commit:8080617f2cffc2223a3b46de619943e18210607c.

05:27 PM GROMACS Revision 8080617f: Early exit from mdrun if group scheme is detected in .tpr

Fixes #2918
Change-Id: I37566623c3ed4613f8b4e69f9f74882656772d1d

03:14 PM GROMACS Bug #2918 (Closed): mdrun segfaults with group scheme .tpr

Due to a small glitch, commit ce17e81d93d7416c0e2d "Initial deactivation of group scheme" does not give a fatal error...

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...