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<div class="moz-cite-prefix">Hi,<br>
<br>
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.<br>
<br>
Cheers,<br>
<br>
Berk<br>
<br>
On 08/18/2017 03:13 AM, Dhruva Kulkarni wrote:<br>
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<div>Never mind, found it.<br>
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It is in "long_range_corrections.cpp" in the ewald folder.<br>
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Thanks!<br>
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Regards,<br>
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Dhruva<br>
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<div class="gmail_extra"><br>
<div class="gmail_quote">On Thu, Aug 17, 2017 at 3:11 PM, Dhruva
Kulkarni <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:dkulkar@g.clemson.edu" target="_blank">dkulkar@g.clemson.edu</a>></span>
wrote:<br>
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<div>Dear all,<br>
<br>
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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". <br>
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<br>
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)<br>
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<br>
I was hoping someone could help point out:<br>
1. Where the reals space term is being calculated<br>
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2. Where the exclusions "self term and another
"intra-molecular" term" are being computed/subtracted<br>
<br>
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<div>I appreciate any opinions on this matter!<br>
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<div><br>
Thanks!<br>
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<div
class="m_-3648236288042220740gmail_signature"
data-smartmail="gmail_signature">Regards,<br>
Dhruva Kulkarni</div>
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-- <br>
<div class="gmail_signature" data-smartmail="gmail_signature">Regards,<br>
Dhruva Kulkarni</div>
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