<html>
<head>
<meta http-equiv="content-type" content="text/html; charset=ISO-8859-1">
</head>
<body bgcolor="#FFFFFF" text="#000000">
Hi,<br>
<br>
Please send requests for help to the gmx-users mailing list. I (and
most others there) are not available as private tutors.<br>
<br>
Contrary to your assertion below, I've never run any simulations on
cytochrome P450. You probably need to name your iron atom more
suitably for your force field to recognize (if it can).<br>
<br>
Mark<br>
<br>
-------- Original Message --------
<table class="moz-email-headers-table" border="0" cellpadding="0"
cellspacing="0">
<tbody>
<tr>
<th align="RIGHT" nowrap="nowrap" valign="BASELINE">Subject: </th>
<td>HEME-cysteine gromacs simulation</td>
</tr>
<tr>
<th align="RIGHT" nowrap="nowrap" valign="BASELINE">Date: </th>
<td>Mon, 07 May 2012 21:04:05 +0800</td>
</tr>
<tr>
<th align="RIGHT" nowrap="nowrap" valign="BASELINE">From: </th>
<td>Bing Zhang <a class="moz-txt-link-rfc2396E" href="mailto:mpezb310@gmail.com"><mpezb310@gmail.com></a></td>
</tr>
<tr>
<th align="RIGHT" nowrap="nowrap" valign="BASELINE">To: </th>
<td><a class="moz-txt-link-abbreviated" href="mailto:mark.abraham@anu.edu.au">mark.abraham@anu.edu.au</a></td>
</tr>
</tbody>
</table>
<br>
<br>
<br>
Dear Mr. Abraham:<br>
<br>
This is Zhang Bing, from National University of Singapore, writing
to bother you for your kind help. I am running into some problems
you had a couple years ago when running cytochrom P450 MD
simulations: <br>
<font size="4"><a moz-do-not-send="true"
href="http://lists.gromacs.org/pipermail/gmx-users/2009-August">http://lists.gromacs.org/pipermail/gmx-users/2009-August</a>
/044495.html</font> . The iron Fe in my cytochrome C is also
recognized as Fluorine after run pdb2gmx. I tried so many ways and
hope to get the problem solved, unfortunately, failed. I was
wondering whether you could kindly give some clues how you solved
your problems. I hope the email won't take you too much time,
considering it is a quite "old" question.<br>
<br>
I have been stuck for a while and my research is now pending here,
so any suggestions or advice from you will be greatly greatly
appreciated.<br>
<br>
With best regards,<br>
<br>
Zhang Bing<br>
<br>
</body>
</html>