On 1/16/13 12:11 PM, Marcelo Depolo wrote:
Thanks, Elton.
I appreciate your answer, but my question was about the Warning error. The
convergence value was set ok. The minimization do not go further because
the error:
*"WARNING: there may be something wrong with energy file prt_cg.edr
Found: step=-1, nre=36, nblock=0, time=-1.
Trying to skip frame expect a crash though"*
Anyone knows about this particular error message?
What version of Gromacs are you using? What does gmxcheck tell you about the
.edr file? Is the problem reproducible, or did it happen just once?
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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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