[gmx-users] energy minimization - not converge

[leila karami]

Hi

I want to do energy minimization but follow subject is came up:

writing lowest energy coordinates.

Back Off! I just backed up ooo.gro to ./#ooo.gro.5#

Steepest Descents did not converge to Fmax < 2000 in 101 steps.
Potential Energy  = -3.2421097e+05
Maximum force     =  1.4766100e+04 on atom 1441
Norm of force     =  2.5146213e+02

my em.mdp file is:

cpp                 =  /usr/bin/cpp
define              =  -DFLEX_SPC
constraints         =  none
integrator          =  cg
nsteps              =  100
;
; Energy minimizing stuff
;
emtol               =  2000
emstep              =  0.01

nstcomm             =  1
ns_type             =  grid
rlist               =  1
rcoulomb            =  1.0
rvdw                =  1.0
Tcoupl              =  no
Pcoupl              =  no
gen_vel             =  no

I changed nsteps to 1000, 2000 and 10000. also I changed emtol to 500 but
same error came up again.
please guide me
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