GROMACS development

Today

08:07 AM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there

I also got box fluctuations with the COMM groups equal to the T-coupling groups.
Now I have no clue at all what it c...

08/22/2019

11:09 PM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there

I haven't seen crashes yet.
I think I tried all combinations of thermostats and barostats.
My current working hyp...

04:02 PM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there

PS Thanks Alexander for all the detailed information!

04:01 PM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there

What I only noticed or realized now is that there is a switch from from 3 center of mass motion removal groups in the...

01:59 PM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there

Has someone observed if there first is a conformational rearrangement and then the box starts fluctuating or first th...

12:17 PM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there

I would like to get the input for the CHARMM gui mdp parameter runs that failed, so I can check those myself.

12:16 PM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there

I was also thinking of the stability of the CHARMM forcefield itself (not the implementation in GROMACS).
In Stock...

11:40 AM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there

So you have seen no problems at all with the charmm-gui parameters on both CPU and GPU?
Have others used the same pa...

10:31 AM GROMACS Revision 1e3bd57a: Fix perturbed bonded bug

Recent commit 0c26c550 allowed perturbed bonded interactions to use
SIMD kernels that only used the A-state parameter...

09:05 AM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there

I now tried Berendsen pressure coupling with tau-p both 5 and 10 ps. The box dimensions now behave much smoother and ...