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<div class="moz-cite-prefix">On 2/11/21 4:22 PM, Lorién López
Villellas wrote:<br>
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<blockquote type="cite"
cite="mid:CAA8U9-fOq+T1CbCk41htsKj_mgvMBxrVXBVnq83KjQB3ooq3iQ@mail.gmail.com">
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<div dir="ltr">Hi.<br>
<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Why
is the element number relevant for constraints? The element
number is never used in MD calculations.</blockquote>
<br>
We have performed a heavy code optimization based on the
structural patterns of the peptide chains. In order to apply
this optimization, we need a very specific bond numbering. To
get to this bond numbering, we use a bond reordering phase. The
reordering algorithm needs to know the elements of the
molecule's atoms to locate itself.<br>
<br>
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</blockquote>
But that would make the algorithm work only for proteins. Why not do
the numbering based on bond connectivity?<br>
<br>
Cheers,<br>
<br>
Berk<br>
<br>
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