Hi all,<br><br>I am trying to investigate how the slab geometry correction affects calculated Coulomb energies for interface systems. I have an air/water interface with a box size of 3x3x9 nm. I ran 2 independent simulations with changing ewald_geometry option: 3d (default value), and 3dc. You can find short and reciprocal Coulomb energies below:<br>
<br> <b>3d 3dc </b><br>short-range Coulomb -45260.2 (6.5) -45258.4 (5)<br>
Reciprocal Coulomb -3325.72 (0.13) -3325.54 (0.1)<br>
<br>I am wondering why short-range and reciprocal Coulomb energies are the same within the error bars even though I use different schemes for ewald_geometry? <br><br>Regards <br><br>-- <br><span style="color: rgb(153, 153, 153);">----------------------------------------------------------------------------<br>
Ozge Engin- PhD candidate<br>Koc University, College of Engineering <br>Dept. of Computational Sciences & Engineering</span><span style="color: rgb(153, 153, 153);"><br>Rumelifeneri Yolu, 34450 Sariyer/Istanbul, Turkey<br>
</span><span style="color: rgb(102, 102, 102);"><span style="color: rgb(153, 153, 153);">Email</span>:</span> <a href="mailto:ozge.engin@gmail.com" target="_blank">ozge.engin@gmail.com</a>, <a href="mailto:ozengin@ku.edu.tr" target="_blank">ozengin@ku.edu.tr</a><br>
<span style="color: rgb(153, 153, 153);">Phone:+90-212-338-1542</span><br style="color: rgb(153, 153, 153);"><span style="color: rgb(153, 153, 153);">
Fax: +90-212-338-1548</span><span style="background-color: rgb(153, 153, 153);"></span><br><br>