leila karami wrote:
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:
I doubt it - the above output claims the use of integrator = steep and
nsteps = 100, unlike the below. Computers and science are very exacting,
and you need to be also when you work with both of them!
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.
Changing this file won't help - change the correct one. Getting output
with the same maximum number of steps was a good hint that you're using
the same input...
Mark
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