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

[Bui, Tai]

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