[gmx-users] Total energy with different energy groups
Mark.Abraham at anu.edu.au
Mon May 28 15:03:59 CEST 2007
Daniel Cheong wrote:
> well... the bonded energies are the same, but the 1-4 and nonbonded
> interactions are different, especially the coulomb-sr energy. I am
> using a direct summation method with no cutoffs to calculate the
> electrostatic energy. But the method is consistent between the runs.
> So that shouldn't matter should it?
Your observations are inconsistent. 1-4 interactions should be just as
reproducible as bonded ones, since they too depend only on the topology
and configuration. If the other non-bonded interactions aren't
reproduced then I can only suppose you are also changing your cut-offs,
or neighbour list generation frequency or some such. Use diff on your
.mdp files. Use mdrun -rerun.
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