[gmx-users] inconsistent energy drops

Brad Van Oosten bv07ay at brocku.ca
Wed Jul 31 21:38:58 CEST 2013

I am performing a MD simulation on a small molecule in a bilayer.  The
simulation seems to run smoothly but when i graph the energy i see large
changes in energy randomly throughout the run(see graph).


I have looked at each energy term individually and it is the coulomb (SR)
which has these large jumps while the rest seem to be normal.

Can anyone suggest what might be going on here? (i can add the mdp file if

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