GROMACS development

06/05/2019

11:41 AM GROMACS Bug #2845: critical box fluctuations when using GPUs

Isn't this just the result of having a too short tau_P (5 ps) with semiisotropic scaling? Since relaxation is system ...

05/01/2019

07:27 PM GROMACS Revision 2eac23ba: Fixed compilation of tests

Change-Id: Ie145e5dec5e04c3c9c469eab014eddfe356d9f9a

04/30/2019

07:43 PM GROMACS Revision d31b127e: Removed non-essential gromacs stuff from the CMake process.

Change-Id: I7ef52ede79aa67856c051c2a58f0ecedeb1eaf2d

04/29/2019

12:01 PM GROMACS Feature #2931: Tables in Verlet kernels

Since this copies an older redmine I guess this can go, right?

04/24/2019

06:12 PM GROMACS Feature #2931 (New): Tables in Verlet kernels

Since group kernels have been removed in 2019 table support only works in the non-optimized default group kernel now....

04/05/2019

05:07 PM GROMACS Revision ffd89ba4: Fixed manual for dihedral restraints.

The equations in the manual for dihedral restraints were incorrect
and inconsistent with the code in bonded.cpp.
Cha...

03/31/2019

08:17 PM GROMACS Revision 0b25ff6b: Removed confusing gpp_atomtype functions.

For some reason there were functions to extract the massB
and chargeB from atomtypes, however atomtypes do only have
...

03/29/2019

01:37 PM GROMACS Bug #2641: Possible l-bfgs improvements

Thanks, but there are way too many unrelated changes in this file to be acceptable. We need to find just the two or t...

03/26/2019

12:54 PM GROMACS Bug #2641: Possible l-bfgs improvements

Great, this would of course be much better.
I am however not convinced by your statement in gerrit that l-bfgs wor...

11:50 AM GROMACS Bug #2641: Possible l-bfgs improvements

Thanks for pointing that out. Interestingly, this bug does not show up in single precision but it does in double prec...