GROMACS development

02/06/2020

02:32 PM GROMACS Bug #1166: g_order is incorrect for unsaturated carbons

What is the status of this with 2019.x versions :/
Reading https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00643 ...

02/05/2020

05:08 PM GROMACS Feature #3369: Add quote about "the truth"

Fixed typo in the patch

05:07 PM GROMACS Feature #3369 (New): Add quote about "the truth"

After reading:
{ "In science, truth always wins.", "Max Perutz" },
We remembered the Simpsons:
https://...

02/03/2020

05:31 PM GROMACS Bug #3367 (Closed): src/gromacs/utility/coolstuff.cpp: possible typo choclate -> chocolate

A really minor thing, but I think it should show chocolate instead of choclate in:
"It's Unacceptable That Choclate ...

01/29/2020

06:18 PM GROMACS Feature #3362 (New): gmx traj: add an option to plot each component in a separate file

Currently gmx traj generates -ox coord.xvg file including Z X Y coordinates together. It's possible to use -nox -noy ...

01/22/2020

11:57 AM GROMACS Feature #3332 (New): gmx helixorient doesn't have a -tu option to change time unit

At least with gromacs-2019.5 I cannot find an option to plot some graphs (like bending.xvg) with a different time uni...

07/17/2013

11:25 AM GROMACS Bug #1304 (Rejected): mdrun segmentation fault in nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_sse2_single

I get a segfault while equilibrating at this step:...

05/28/2013

11:14 PM GROMACS Bug #1267 (Closed): Add a GMX_NO_CREDITS variable to not show credits on every run

It's pretty annoying to get output loaded of messages like the following, especially when running scripts. Would be n...