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

[Berk Hess]

Hi,

Note that most of the code in long_range_corrections.cpp is nearly 
obsolete legacy code. In most cases the self correction and excusion 
correction are computed along with the short-range pair interactions in 
one of the many non-bonded kernels.

Cheers,

Berk

On 08/18/2017 03:13 AM, Dhruva Kulkarni wrote:
> Never mind, found it.
> It is in "long_range_corrections.cpp" in the ewald folder.
> Thanks!
> Regards,
> Dhruva
>
> On Thu, Aug 17, 2017 at 3:11 PM, Dhruva Kulkarni 
> <dkulkar at g.clemson.edu <mailto:dkulkar at g.clemson.edu>> wrote:
>
>     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
>
>
>
>
> -- 
> Regards,
> Dhruva Kulkarni
>
>

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