[gmx-users] error during mdrun

Shine A shine.a at iisertvm.ac.in
Thu Nov 29 13:49:14 CET 2012


   I am studying the dynamics of membrane proteins using KALP-15 in DPPC.
Now doing nvt equilibration.During mdrun (mdrun -deffnm nvt) getting error
like this
  Fatal error:
6 particles communicated to PME node 1 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.
why this error? How can I solve this?

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