mustafa bilsel wrote:
Hi,
What is the meaning of the below message after I completed minimization?
Does it mean minimization is successful?
In my input parameters nsteps=10,000,000 but minimization stops at about
14,000 th step. Is 10,000,000 very large? What is the typical value for it?
That depends on the system and how far from the minimum it is.
And also what is the meaning of Fmax<10?
Message: Converged to machine precision, but not to the requested
precision Fmax<10.
Fmax corresponds to the value of the potential energy gradient. I'd suggest
some textbook reading here. If you don't understand what EM is doing, you
probably shouldn't be running it blindly without knowing what the settings are.
-Justin
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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