Dear all,

I have been running into the following error lately while running dynamics with the Discover module:

"Energy difference between successive steps in dynamics is greater than the user defined variable DEVIATION"

I find puzzling that this is happening for times of around 0.3 ns. In my experience with MD these kind of errors are linked to the first steps of the simulation where the system may be ill conditioned (e.g. close contacts). I tried to increase ten fold the energy tolerance but I still get the same error (I made sure that the magnitude is coherent with the energy of the system). How can I identify what's is going wrong in the simulation?

I am not sure how to proceed to fix the problem. Any help would be greatly appreciated.

Thanks!

Luis