GROMACS development

09/21/2019

12:37 PM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there

Outstanding - thanks for the hard work in tracking this down. That was a tricky issue!

09/03/2019

09:16 PM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there

Berk Hess wrote:
> A question about other MD packages. Do other packages have a coupling option equivalent to "semi-...

08/28/2019

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

jose flores-canales wrote:
> I think this is expected. Once I forgot to choose isotropic NPT in a protein-solvent sy...

08/27/2019

05:13 PM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there

Berk Hess wrote:
> Thanks Alexander, but Justin (only) needs "the topology of NEC to generate a CHARMM PSF".
I as...

08/26/2019

01:39 AM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there

Berk Hess wrote:
> I now have 140 ns of 13% larger area run and the surface tension is 36 +-68 bar*nm. So it's zero ...

08/23/2019

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

Berk Hess wrote:
> I now looked at the potential energy and that looks unaffected by the large changes in box shape ...

08/22/2019

11:44 AM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there

People have reported via the Twitter thread linked above that the standard CHARMM-GUI inputs can also lead to this pr...

12/20/2018

03:15 PM GROMACS Revision a2cab741: Trivial spacing update in md.cpp

03:15 PM GROMACS Revision dc22b8aa: Code cleanup in coupling.cpp

03:14 PM GROMACS Revision ac5f6bed: Code cleanup in shellfc.cpp