GROMACS development

10/23/2020

02:46 PM GROMACS Revision 67ad0940: Shortened anisotropic polarization output name for better readability

10/20/2020

03:27 PM GROMACS Revision 7c8ded1c: Removed non-existent debugging function

02:54 PM GROMACS Revision 05499e93: Re-write of Drude/LP exclusion and pair generation. Now fully correct.

06/09/2020

07:47 PM GROMACS Revision 187dc88b: Updates for Drude x/v communication.

06/08/2020

06:06 PM GROMACS Revision b693636c: Updates for Drude x/v communication.

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 ...