Why am I getting LINCS warnings from energy minimization?

User discussions
1

GROMACS version: 2020.3
GROMACS modification: Yes

I’ve been trying to energy minimize my system after inserting a ball of polymer chains below a bilayer. I fixed atom overlaps, but during energy minimization, I’m getting LINCS errors because the bonds on my polymers rotated too much. My emtol is 1000 and I’m using steepest descent. The energy minimization still oddly converged, even with the LINCS warnings. How should I approach this?

Thanks!

2

Hi,
Did you try to reduce the EM step ( see mdp parameter emstep = initial step-size)?
Alessandra

3

I’ll try that. Thanks for the input.