mustafa bilsel wrote:
Hi all,
At the end of the minimisation I obtained potential energy value
approximately -40,000 and I see the following warning
Stepsize too small, or no change in energy.Converged to machine
precision, but not to the requested precision Fmax < 10
Please see the following:
http://www.gromacs.org/Documentation/Errors#Stepsize_too_small.2c_or_no_change_in_energy._Converged_to_machine_precision.2c_but_not_to_the_requested_precision
As far as I know for succesful minimisation potential energy must be
between -100,000 and -1,000,000.
Potential energy is dependent upon system size and the nature of the
interactions therein. You should not presuppose a specific value or range thereof.
-Justin
My em.mdp file as follows
integrator= steep
emstep=0.1
nsteps=10000000
nstlist=10
rlist=1.0
coulombtype=pme
rcoulomb=1.0
vdw-type=cut-off
rvdw=1.0
nstenergy=10
My minimisation stops at approximately 19,000 th step.
Is my minimisation acceptable?If no, how can I correct it?
best wishes
Mustafa
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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