[gmx-users] energy minimization_note

[Atila Petrosian]

Dear gromacs users,

I am doing md simulation of cnt + drug + water molecules. The em.mdp file
is follows:

integrator               = steep
nsteps                   = 50000
emtol                    = 10
emstep                   = 0.01
ns_type                  = grid
rlist                      = 1.0
coulombtype              = PME
Cutoff-scheme            = Verlet
vdwtype                  = Cut-off
rcoulomb                 = 1.0
rvdw                     = 1.0
constraints              = none
periodic_molecules       = yes

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After using ( gmx_mpi grompp -f em_vac.mdp -c complex.gro -p topol.top -o
em_vac.tpr),

NOTE 1 [file em_vac.mdp]:
  The optimal PME mesh load for parallel simulations is below 0.5
  and for highly parallel simulations between 0.25 and 0.33,
  for higher performance, increase the cut-off and the PME grid spacing.

-----------------------------------------------------

Are these parameters true?

Which changes I should consider in this mdp file to have not this note?

Which cut-off is appropriate?

Best,
Atila