<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body text="#000000" bgcolor="#ffffff">
On 05/11/2011 08:41 AM, Yao Yao wrote:
<blockquote cite="mid:367539.77479.qm@web120411.mail.ne1.yahoo.com"
type="cite">
<table border="0" cellpadding="0" cellspacing="0">
<tbody>
<tr>
<td style="font: inherit;" valign="top">Hi <span>gmxers</span>,
<div><br>
</div>
<div>I am just wondering how to give a linking atom's
coordinates in a qmmm calculation generally.</div>
<div>Would it be normal to take an arithmetic average of
two neighboring qmmm-layer-bonding atoms' coordinates?</div>
</td>
</tr>
</tbody>
</table>
</blockquote>
<br>
Shouldn't this be addressed in the QM-MM documentation or
literature? An unweighted arithmetic average sounds like nonsense.<br>
<br>
Mark<br>
</body>
</html>