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

Dhruva Kulkarni dkulkar at g.clemson.edu
Fri Aug 18 03:13:55 CEST 2017

Never mind, found it.
It is in "long_range_corrections.cpp" in the ewald folder.

On Thu, Aug 17, 2017 at 3:11 PM, Dhruva Kulkarni <dkulkar at g.clemson.edu>

> 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!
> Thanks!
> Regards,
> Dhruva Kulkarni

Dhruva Kulkarni
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