[gmx-developers] GROMACS Ewald summation k-space exclusion terms

Dhruva Kulkarni dkulkar at g.clemson.edu
Fri Aug 18 00:11:35 CEST 2017

Dear all,

I am new to the GROMACS code (and MD in general) and interested in
understanding the EWALD summation. I am looking at the 2016.3 version
codebase at ewald.cpp under the folder "ewald".

I see the k-space sum being performed in "do_ewald" and energy is stored in
energy_AB[0] for the non free-energy case. (ewald.cpp, line 250)

I was hoping someone could help point out:
1. Where the reals space term is being calculated
2. Where the exclusions "self term and another "intra-molecular" term" are
being computed/subtracted

I appreciate any opinions on this matter!

Dhruva Kulkarni
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