[gmx-users] self made topology and fmax
Mark.Abraham at anu.edu.au
Sun May 7 20:41:53 CEST 2006
Joanne Hanna wrote:
> 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.
More information about the gromacs.org_gmx-users