[gmx-users] Gromacs 2018 and 2018.1 bug? Atoms/molecules in freezegrps keep moving

Mark Abraham mark.j.abraham at gmail.com
Wed Apr 18 16:28:42 CEST 2018


As far as I know nothing relevant should have changed, but if you would
like us to investigate further, please open an issue at
https://redmine.gromacs.org/ and attach the .tpr files that used to work
and now do not. Your 2018.x .log files might also be helpful.



On Wed, Apr 18, 2018 at 3:18 PM Bui, Tai <tai.bui.14 at ucl.ac.uk> wrote:

> Dear all,
> I am using gromacs version 2018 and 2018.1. However I figured that when I
> freeze a group of atoms/molecules (water) using freezegrps (NVT ensemble),
> the frozen atoms kept moving and the simulation terminated due to too many
> LINCS warnings. This problem never happened before for previous versions of
> gromacs that I used (version 5.*).
> Could you please let me know what happened here and how to fix the
> problem? Many thanks!
> Best regards,
> Tai
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