<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="gmail_signature" data-smartmail="gmail_signature">Regards,<br>Dhruva Kulkarni</div>
</div></div></div></div></div></div></div>