<div dir="ltr"><div><div><div><div>Never mind, found it.<br></div>It is in "long_range_corrections.cpp" in the ewald folder.<br></div>Thanks!<br></div>Regards,<br></div>Dhruva<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Aug 17, 2017 at 3:11 PM, Dhruva Kulkarni <span dir="ltr"><<a href="mailto:dkulkar@g.clemson.edu" target="_blank">dkulkar@g.clemson.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><div>Dear all,<br><br></div>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></div><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></div><br>I was hoping someone could help point out:<br>1. Where the reals space term is being calculated<br></div>2. Where the exclusions "self term and another "intra-molecular" term" are being computed/subtracted<br><br></div><div>I appreciate any opinions on this matter!<br></div><div><br>Thanks!<br></div><div><div><div><div><div><div><div class="m_-3648236288042220740gmail_signature" data-smartmail="gmail_signature">Regards,<br>Dhruva Kulkarni</div>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature">Regards,<br>Dhruva Kulkarni</div>
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