[gmx-users] energy minimization - not converge
Mark.Abraham at anu.edu.au
Wed Nov 11 09:45:26 CET 2009
leila karami wrote:
> 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...
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