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<DIV><FONT face="Times New Roman" color=#000080 size=2><FONT color=#000000
size=3>Thanks for your response. Yes, Zn is only structural. However, I would
like to know how to deal with the case if Zn coordinated with some
groups (like -COO) of ligand? add force on both Zn and
ligand-COO? Thanks.</FONT></FONT></DIV>
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<DIV><FONT face="Times New Roman">Linda</FONT></DIV>
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<DIV><FONT face="Times New Roman" color=#000080 size=2><FONT color=#000000
size=3>> Dear David,<BR>> <BR>> Thanks so
much for your reply on Zn - His-NE2 restraint.<BR>>
<BR>> You told me to restrain the bonds
between zinc and two His-NE2<BR>> for the zinc protease MD simulation,
however, I would like to make<BR>> sure <BR>> whether I correctly set up
the restraint, so that I can SAFELY perform<BR>> the production run. I simply
added force on three atoms: Zn and two<BR>> His-NE2, is this OK?? <BR>There
are probably more ligands for the Zn?<BR>ANyway if the Zn is only structural
this is fine.</FONT><BR></DIV></FONT></BODY></HTML>