[gmx-users] Steepest Descents converged to machine precision in 7559 steps, but did not reach the requested Fmax < 100.

[Ewaru]

Dear Gromacs experts,

I am running gromacs for the first time, and this is my em.mdp file.

define = -DFLEXIBLE
constraints = none
integrator = steep
dt = 0.01 ; ps !
nstlist = 10
ns_type = grid
rlist = 1.0
coulombtype = PME
rcoulomb = 1.0
vdwtype = cut-off
rvdw = 1.4
fourierspacing = 0.12
fourier_nx = 0
fourier_ny = 0
fourier_nz = 0
pme_order = 4
ewald_rtol = 1e-5
optimize_fft = yes
DispCorr = EnerPres
nsteps                   = 10000
nstenergy       = 1000
nstxtcout       = 1000
;
; Energy minimizing stuff
;
emtol = 100.0
emstep = 0.01


Unfortunately, when running mdrun, I obtained this "Steepest Descents
converged to machine precision in 7559 steps, but did not reach the
requested Fmax < 100."

Please, can somebody tell me what do I need to change in order for it to run
until the requested steps? Also, the RMSD graph obtained does not begins
from zero (how can I make it to?) and it does not converge.

Thanking you in advance!




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