Error in NVT on water molecule settlement

Hello again!
I have encountered this error while trying to run NVT step. the system includes an heme-enzyme and a ligand.

here is my NVT file

I am seeking your kind assistance.


this error typically means that your system has molecules which are unphysically close to each other. The water molecule atoms move too far from each other at the first step.

To fix it you need to fix your starting structure. Doing an energy minimization might help, or it might not, but the problem is likely the same.

Kind regards,

Thank you all for your contribution