Joanne Hanna wrote:
Hi
I have observed something during em of my molceule using a self made toplogy
which may or may not be a problem. Basically my molecule has 27 atoms and
during em (using mdrun -v) i get a listing:
Step= 126, Dmax= 3.1e-04 nm, Epot= 1.42722e+02 Fmax= 1.54906e+02, atom= 80
This seems very strange as I don't have an atom 80.
Has anyone ever observed this before or does anyone have any ideas as to what
the cause of this is?
Probably you have 80+ atoms :-) The only person who can tell what is
wrong is the one with your topology and initial structures.
Mark
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