On 1/9/13 8:57 AM, sara azhari wrote:
Dear Justin
first ,I get error on atom number XXXX.
after change emtol to 10 , I get same error on atom number YYYY.
what' your idea? how to solve it?
mdrun probably did a different number of steps and/or moved through
configurations different. The bottom line is there is something wrong with
whatever coordinates you are providing it such that the minimization cannot be
successfully finished.
I use this file for PR step , but I get this error:
Proceeding when a simple energy minimization has failed is futile. Your system
is far too unstable for a simulation.
-Justin
A charge group moved too far between two domain decomposition
your system might be not equilibrated well enough
my system without charge (total charge is zero)
what' your idea?
thanks
--
========================================
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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