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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link="#0563C1" vlink="#954F72" style='tab-interval:.5in'><div class=WordSection1><p class=MsoNormal><span style='mso-ascii-font-family:Calibri;mso-fareast-font-family:"MS Mincho";mso-hansi-font-family:Calibri;mso-bidi-font-family:"Times New Roman";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>D<span style='color:#1F497D'>ear Users groups.<o:p></o:p></span></p><p class=MsoNormal><span style='color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='color:#1F497D'>I’ve been struggling<span style='mso-spacerun:yes'> </span>with this issue for some weeks.<span style='mso-spacerun:yes'> </span>I will describe the problem and then as what information I should supply to help me solve the issue.<o:p></o:p></span></p><p class=MsoNormal><span style='color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='color:#1F497D'>It’s a prototype adsorption experiment. Water onto polyethylene oxide.<span style='mso-spacerun:yes'> </span>Each component, when run individually in a simulation will complete in a normal fashion with a good recorded video. All simulations were run with live presentation.<span style='mso-spacerun:yes'> </span>However when the two models are run together, the story is different.<o:p></o:p></span></p><p class=MsoNormal><span style='color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='color:#1F497D'>The sequence below represents 1) the two loaded files ( water and PEO)<span style='mso-spacerun:yes'> </span>2) the PEO selected for later constraint<span style='mso-spacerun:yes'> </span>( control drag)<span style='mso-spacerun:yes'> </span>3) moving the water into positon.<span style='mso-spacerun:yes'> </span>At this state the “ live”<span style='mso-spacerun:yes'> </span>simulation aappears normal.<span style='mso-spacerun:yes'> </span>The peo does not move, and the water more or less jiggles into position on the PEO.<span style='mso-spacerun:yes'> </span>However, in running the movie,<span style='mso-spacerun:yes'> </span>molecules of the PEO are disrupted (4)<span style='mso-spacerun:yes'> </span>and occupy the space in fragments<span style='mso-spacerun:yes'> </span>originally occupied by the water molecules when it was first loaded.<span style='mso-spacerun:yes'> </span>The same phenomenon occurs with a PE surface and with models of EtOH.<span style='mso-spacerun:yes'> </span><o:p></o:p></span></p><p class=MsoNormal><span style='color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='color:#1F497D'>The temperature is set to 0->100K,<span style='mso-spacerun:yes'> </span>Hydrogents added Gasteiger charge calculation, 0 charge total, no periodic box.<span style='mso-spacerun:yes'> </span>Again, I do not expect any suggestions ( although none would be refused !) only to ask the proper channels and information needed to approach the issue.<o:p></o:p></span></p><p class=MsoNormal><span style='color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='color:#1F497D'>Regards<o:p></o:p></span></p><p class=MsoNormal><span style='color:#1F497D'>Paul Buscemi<o:p></o:p></span></p><p class=MsoNormal><span style='mso-bidi-font-family:"Times New Roman";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='mso-bidi-font-family:"Times New Roman";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='mso-bidi-font-family:"Times New Roman";color:#1F497D'><o:p> </o:p></span></p><table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0 style='border-collapse:collapse;border:none;mso-border-alt:solid windowtext .5pt;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'><tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes'><td width=319 valign=top style='width:239.4pt;border:solid windowtext 1.0pt;mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'><p class=MsoNormal><span style='mso-no-proof:yes'><img width=262 height=230 id="Picture_x0020_1" src="cid:image001.jpg@01D2DEFD.04F1BFD0" alt="cid:image002.jpg@01D2DED8.C01C0650"></span><span style='color:#1F497D'>1<o:p></o:p></span></p></td><td width=319 valign=top style='width:239.4pt;border:solid windowtext 1.0pt;border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'><p class=MsoNormal><span style='mso-no-proof:yes'><img width=248 height=191 id="Picture_x0020_2" src="cid:image002.jpg@01D2DEFD.04F1BFD0" alt="cid:image001.jpg@01D2DED8.C01C0650"></span><span style='color:#1F497D'>2<o:p></o:p></span></p></td></tr><tr style='mso-yfti-irow:1;mso-yfti-lastrow:yes'><td width=319 valign=top style='width:239.4pt;border:solid windowtext 1.0pt;border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'><p class=MsoNormal><span style='color:#1F497D;mso-no-proof:yes'><img width=275 height=165 id="Picture_x0020_3" src="cid:image003.jpg@01D2DEFD.04F1BFD0" alt="cid:image002.jpg@01D2DED8.64FCD880"></span><span style='color:#1F497D'>3<o:p></o:p></span></p></td><td width=319 valign=top style='width:239.4pt;border-top:none;border-left:none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'><p class=MsoNormal><span style='color:#1F497D;mso-no-proof:yes'><img width=247 height=180 id="Picture_x0020_4" src="cid:image004.jpg@01D2DEFD.04F1BFD0" alt="cid:image003.jpg@01D2DED8.64FCD880"></span><span style='color:#1F497D'>4<o:p></o:p></span></p></td></tr></table><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><span style='mso-bidi-font-family:"Times New Roman";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal> <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><span style='mso-bidi-font-family:"Times New Roman";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>