pairwise interactions between bonded atoms

Hi, I am having problems where I get an error:

“ERROR on proc 0: Bond atoms 1905 1906 missing on proc 0 at step 10”

presumably because there are some massive forces acting somewhere in the system which I need to track down. One thing I was wondering about (just to eliminate this as a possible problem) was whether by default pair wise forces acting between a type of atom still act between atoms which are bonded. If so, is there a way to make it so this doesn’t happen? (and if not, is there a way so that it can happen?).

Thanks, Henry

Some possible causes of error as I have had this before.

  1. Not minimizing the system before the run
  2. Too large of a timestep

Michael Goytia
Graduate Student
University of Utah Chemistry Department

This might interest you:

And by the way, you can add “fmax” and “fnorm” to your thermo output to monitor forces in your system.