[gmx-users] Water molecule can not be settled

[zeineb SI CHAIB]

Dear Mark,

Thank you for your orientation. I looked in Google and based on what you advised me, I prepared the following mdp file

integrator = steep  
nsteps = 1000  
emtol = 1000.0   
emstep = 0.01   
energygrps    = system

pbc         = no
nstlist = 0
ns-type = simple
rlist       = 0

cutoff-scheme = group
coulombtype              = cut-off
rcoulomb                 = 0
vdw-type                 = Cut-off
rvdw                     = 0


However, I'm working with GROMACS 5.1.2 and apparently some combinaisons doesn't work. When I run EM with these mdp parameters I got the following error:

Fatal error:
Domain decomposition does not support simple neighbour searching, use grid searching or run with one MPI rank

Is there a problem with these parameters? 

Zeineb