[gmx-users] interaction energy of bulk TIP3P

Mark Abraham Mark.Abraham at anu.edu.au
Tue Nov 20 09:04:43 CET 2007

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.


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