[gmx-users] NVT step

asasa qsqs sanaz_dr_m at yahoo.com
Sun Feb 15 18:44:30 CET 2015

 Dear Justin,I studied your toturial (KALP15 in DPPC).I'm simulating a drug at dppc, at nvt step i used this command: mdrun -deffnm nvt -v , but i gave this error:  Fatal error:
1 particles communicated to PME node 1 are more than 2/3 times the cut-off outof the domain decomposition cell of their charge group in dimension x.
This usually means that your system is not well equilibrated.
For more information and tips for troubleshooting, please check theGROMACS
website at http://www.gromacs.org/Documentation/Errors

 what must i do?

Many thanks,

Mrs. Mahdavi


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