GROMACS version: 5.07/2021.1/2021.2
GROMACS modification: Yes/No
Dear Gromacs Users,
I’m having difficulty with the pressure equilibration step in Prof. Lemkul’s Free Energy tutorial found at Free Energy Calculations.
During NPT equilibration, I get a fatal error:
The box size in direction X (2.976942) times the triclinic skew factor
(0.816497) is too small for a cut-off of 1.216000 with 2 domain decomposition
I do NOT get this error when I use gmx 5.07, but I do get the error with 2021.1 and 2021.2.
I have tried using the Berendsen barostat and lengthening tau_p, but neither helped.
Both 5.07 and 2021.1 seem to distort the cubic box, starting with the EM step.