<!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 bgcolor="#ffffff" text="#000000">
Yes, the capitalization matters. Ralf is notified.<br>
Pavel.<br>
<br>
<br>
On 9/11/09 4:08 PM, Nathaniel Echols wrote:
<blockquote cite="mid:EFC0900D-E185-4A1B-81A4-D1F3C10D26B1@lbl.gov"
type="cite">
<pre wrap="">On Sep 11, 2009, at 3:54 PM, Pavel Afonine wrote:
</pre>
<blockquote type="cite">
<blockquote type="cite">
<pre wrap="">I have Zn atoms in my pdb for refinement. However, it failed with
the following scripts. Do I have to create a libary of this heavy
atom?
</pre>
</blockquote>
<pre wrap="">no, you shouldn't. Zn should be recognized automatically if it is
properly defined in input PDB file. I just verified that if it is
formatted like this:
HETATM 2306 ZN ZN D 1 24.598 75.945 -1.390 1.00
5.00 ZN
then it works fine. I'm not sure if capitalization is important as
well as HETATM instead of ATOM - this is something you can try in no
time.
</pre>
</blockquote>
<pre wrap=""><!---->
I'm pretty sure capitalization is indeed important, because I had a
similar problem in both phenix.refine and eLBOW with manganese (MN is
okay, Mn is not).
-------------------
Nathaniel Echols
Lawrence Berkeley Lab
510-486-5136
<a class="moz-txt-link-abbreviated" href="mailto:NEchols@lbl.gov">NEchols@lbl.gov</a>
_______________________________________________
phenixbb mailing list
<a class="moz-txt-link-abbreviated" href="mailto:phenixbb@phenix-online.org">phenixbb@phenix-online.org</a>
<a class="moz-txt-link-freetext" href="http://www.phenix-online.org/mailman/listinfo/phenixbb">http://www.phenix-online.org/mailman/listinfo/phenixbb</a>
</pre>
</blockquote>
</body>
</html>