<div>Hi David,</div>
<div> </div>
<div>Yes, as I'm using PBC, I can't imagine how a particle will have a some-thousand value in coordinates. Because when the error occurs, the particle has large value in all x, y and z.</div>
<div>It might be because of an unreasonable force generated in the previous step?</div>
<div>That is why I tried an update-freq = 1 but that doesn't help.</div>
<div>It could be my modification affects other parts weirdly so that 'fake' values are generated.</div>
<div> </div>
<div>As I have the 'max force=inf' problem in EM with my modification, I'm now trying to solve that problem and maybe when I get more clues I can finally track down my mistakes.</div>
<div> </div>
<div>Thank you for your discussion and I hope I can provide more info soon so that you might be able to give me more advices.</div>
<div> </div>
<div>I appreciate your help!</div>
<div>Chenyue<br><br> </div>
<div><span class="gmail_quote">On 10/17/06, <b class="gmail_sendername">David van der Spoel</b> <<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">The neighborlist code works in 3D as well and particles that are close<br>in z may still fall outside the neighborlist, unless you use an infinite
<br>one, which is not possible if you have PBC.<br><br></blockquote></div>