[gmx-users] energy minimization erorr

[Archana Sonawani-Jagtap]

Hi,

I am simulating a peptide in TFE-water system. I am getting following error:
1 particles communicated to PME node 4 are more than 2/3 times the
cut-off out o f the domain decomposition cell of their charge group in
dimension x.
This usually means that your system is not well equilibrated.

below is my em.mdp file

integrator      = steep
emtol           = 1000.0
emstep      = 0.01
nsteps          = 50000
nstlist         = 1
ns_type         = grid
rlist           = 1.2
coulombtype     = PME
rcoloumb        = 1.2
rvdw            = 1.2
pbc             = xyz

Please help me. Why this error has ocurred and what parameter should I
change to resolve it.
Thank you.

Archana Sonawani-Jagtap
Senior Research Fellow,
Biomedical Informatics Centre,
NIRRH (ICMR), Parel
Mumbai, India.
9960791339