Re: [AMBER] How MCPB add ligand with a small moleculein*_siderchain.bcl

From: JiYuan Liu <liujiyuan.nwsuaf.edu.cn>
Date: Thu, 24 Nov 2011 01:00:56 +0800

This is a multi-part message in MIME format.

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   Hi Ben,
      I have added the ligand in the side chain model,but the torsion of a H
   atom of the ligand is located the wrong place,I have taken n times to try to
   solve this problem,but I failed finally.I have uploaded the XML file of the
   ligand and the pdb of the side chain model to the attachment,please help
   me,thank you.
                                 Best Regard
                                 JiYuan
   -------- åå§é®ä»¶ --------
   å件人: Ben Roberts <ben.roberts.geek.nz>
   åéæ¶é´: 2011-11-23 12:11
   æ¶ä»¶äºº: AMBER Mailing List <amber.ambermd.org>
   ä¸»ãé¢: Re:Re: [AMBER] How MCPB add ligand with a small
   moleculein*_siderchain.bcl
   Hi JiYuan,
   On 22/11/2011, at 9:54 AM, JiYuan Liu wrote:
> I have produced the XML file for the ligand of small molecule,you
   could
> have a look in my attachment.
   No, I can't validate your input for you.
> How can I use the ca.XML within bcl scripts,would you like to tell me
   the
> detail procedure,thank you very much.
   See my earlier response. Unfortunately, that answer was off-list, because I
   hit Reply. This is one reason why I encourage you to send your email solely
   to the list; replies to the list are available for future users to consult,
   and if you email only the list, replies automatically get sent to the list
   as well. If you email the list as well as individual recipients, replies
   automatically go to you directly, and no-one else can see them or benefit
   from our answers to your questions.
   Regards,
   Ben
   _______________________________________________
   AMBER mailing list
   AMBER.ambermd.org
   http://lists.ambermd.org/mailman/listinfo/amber

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