[gmx-users] self made topology and fmax

[Joanne Hanna]

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?

Thanks
Jo

Joanne Hanna
Department of Chemistry
University of Warwick
Coventry
CV4 7AL

(02476) 574623
J.F.Hanna at warwick.ac.uk