[gmx-users] Equilibration error

Abid Channa abid_channa04 at yahoo.com
Mon Feb 8 11:28:19 CET 2016

Hi gromacs users,
I have found error in equalibration step  in my simulation. Kindly give your valuable suggestions.

Fatal error:
2 particles communicated to PME rank 5 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.

Abid Ali Channa,
Junior Research Fellow,
Lab No.  P-133, Computational Chemistry Unit,
 Dr .Panjwani Center for Molecular Medicine and Drug Research (PCMD),
 International Center for Chemical and Biological Sciences  (ICCBS),
 University of Karachi-75270.Karachi-Pakistan.UAN # (92-21) 111-222-292 Ext. (309)
             Cell # +923013553051.

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