[gmx-users] NPT equilibration fatal error

Stephani Macalino stephanimacalino at gmail.com
Sat Oct 13 02:09:24 CEST 2018

I am equilibrating a protein ligand system in a bilayer membrane and I
receive this error for my 5th equibiration (4th NPT)

Fatal error:
5 particles communicated to PME rank 0 are more than 2/3 times the cut-off
out of the domain decomposition cell of their charge group in dimension x.
This usually means that your system is not well equilibrated.

I'm a newbie to this and don't completely understand the error.
Since it says the previous system is not well equilibrated, should I
increase the steps for equilibration?


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