LINCS errors during NVT equilibration

Hi Deniz,

Note that this is a common issue ( see https://gromacs.bioexcel.eu/search?q=lincs )

Lincs warnings are usually pointing to an instability in the system; your system is not well enough equilibrated. There are a number of things you can do:

  • decrease your simulation time step to 1fs for an additional equilibration
  • use another thermostat for equilibration (v-rescale)
  • use another barostat for equilibration (Berendsen for equilibration purposes only!)
  • slowly warm up your system with simulated annealing
  • manually inspect and fix the stereochemistry where the lincs warnings occur

You might find more suggestions in the search link above.