<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div><span style="font-family: Lato, 'Helvetica Neue', Arial, sans-serif; font-size: 15px; orphans: 2; widows: 2; background-color: rgb(255, 255, 255);"><br></span></div><span style="orphans: 2; widows: 2; background-color: rgb(255, 255, 255);"><div style="font-family: Lato, 'Helvetica Neue', Arial, sans-serif; font-size: 15px;"><span style="font-family: Lato, 'Helvetica Neue', Arial, sans-serif; font-size: 15px; orphans: 2; widows: 2; background-color: rgb(255, 255, 255);">Hello,</span></div><div style="font-family: Lato, 'Helvetica Neue', Arial, sans-serif; font-size: 15px;"><span style="font-family: Lato, 'Helvetica Neue', Arial, sans-serif; font-size: 15px; orphans: 2; widows: 2; background-color: rgb(255, 255, 255);"><br></span></div><div><span style="orphans: 2; widows: 2; background-color: rgb(255, 255, 255);"><font face="Lato, Helvetica Neue, Arial, sans-serif"><span style="font-size: 15px;">Yes, you should account for periodic boundaries and fold back images. Details and algorithms can be found in:</span></font></span></div><font face="Lato, Helvetica Neue, Arial, sans-serif"><span style="font-size: 15px;">Computer Simulation of Liquids'' by M.P. Allen and D. Tildesley Clarendon Press Oxford 1987.</span></font></span><div><div style="orphans: 2; widows: 2;"><font face="Lato, Helvetica Neue, Arial, sans-serif"><span style="font-size: 15px; background-color: rgb(255, 255, 255);"><br></span></font></div><div style="orphans: 2; widows: 2;"><font face="Lato, Helvetica Neue, Arial, sans-serif"><span style="font-size: 15px; background-color: rgb(255, 255, 255);">Best,</span></font></div><div style="orphans: 2; widows: 2;"><font face="Lato, Helvetica Neue, Arial, sans-serif"><span style="font-size: 15px; background-color: rgb(255, 255, 255);"><br></span></font></div><div style="orphans: 2; widows: 2;"><font face="Lato, Helvetica Neue, Arial, sans-serif"><span style="font-size: 15px; background-color: rgb(255, 255, 255);"><br></span></font></div><div apple-content-edited="true">
<div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;"><span style="font-size: 16pt; font-family: Mistral;">Pascal Boulet</span></div><div><font face="Lucida Handwriting"><span style="font-size: 21px;">—</span></font></div><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;"><em style="color: rgb(34, 187, 234); font-family: verdana; font-size: 11px; line-height: 22px;">Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY</em></div><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;"><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span style="font-size: 11px; font-family: verdana;">Aix-Marseille University - </span><span style="font-size: 11px; font-family: verdana;">ST JEROME - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE</span></div><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span style="font-size: 11px; font-family: verdana;">Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50</span></div><div><font face="verdana" style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;"><span style="font-size: 12px; line-height: 22px;">Site : </span></font><font face="verdana"><font color="#22bbea"><span style="font-size: 12px; line-height: 20px;"><a href="http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos">http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos</a></span></font><span style="font-size: 12px; line-height: 22px;"> - Email : </span></font><a href="mailto:pascal.boulet@univ-amu.fr" style="color: rgb(34, 187, 234); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-family: verdana; font-size: 12px; line-height: 20px; text-decoration: none;">pascal.boulet@univ-amu.fr</a></div></div><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;"><br></div></div><br class="Apple-interchange-newline"></div></div></div></div></div></div></div></div></div><br><div><div>Le 30 oct. 2017 à 08:29, Nam Tran <<a href="mailto:vnt981@uowmail.edu.au">vnt981@uowmail.edu.au</a>> a écrit :</div><br class="Apple-interchange-newline"><blockquote type="cite">
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<div id="divtagdefaultwrapper" style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif;" dir="ltr"><p>Dear QE experts,</p><p><br>
</p><p>I am trying to evaluate MSD for my simulation.</p><p>My problem is that when an atom exits the simulation cell. </p><p>I do not know whether I should consider the distance with atom that goes about outside the box (a) or its image (b). Please check the image below (Blue is the original position t=0, red is the position at time t)</p><p><br>
</p><p><span><Screenshot from 2017-10-30 14-53-57.png></span><br>
Best Regards</p><p>Nam Tran</p>
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