<div dir="ltr">See for example eq. 19 & 20 at JCP 129, 84505 (<a href="http://dx.doi.org/10.1063/1.2968608">http://dx.doi.org/10.1063/1.2968608</a>). Is this what you meant?<br>Omer.<br><br><div class="gmail_quote">On Mon, Dec 14, 2009 at 06:56, Mark Abraham <span dir="ltr"><<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div class="im"><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
I think that the problem comes from pbc handling for molecules splited across boundaries - I expect : do something before calc_xcm.<br>
I could run trjconv before run tool, but I 'd like to use the original trajectories and handle them correctly.<br>
Any suggestion is appreciable.<br>
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