sandeep somani wrote:
i see. i reran the trajectory with reaction field electrostatics and
that gave a more negative energy value which was closer to what i was
expecting.
i guess the missing reciprocal space contributions explains this
discrepancy.
is there a way to get the full interaction energy with PME ?
I've never heard of a groupwise decomposition of the reciprocal space
sum. For a single component system, there might to be some cunning way
of deducing it from the total energy.
Mark
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