(unknown charset) [AMBER] Generating parameters for iron-sulfur protein

From: (unknown charset) 崔佳文 <cui_jw17.sioc.ac.cn>
Date: Tue, 3 Sep 2019 12:11:10 +0800 (GMT+08:00)

  Hello!

  I'm performing a molecular dynamics simulation of iron-sulfur protein and having problems generating parameter documents using MCPB.py. I read your tutorial on Internet.

 When I prepare the PDB and mol2 files for the non-standard residues, I found it's difficult to generate files for sulfur in iron-sulfur cluster. Could you please tell me how should I treat this kind of nonmetallic ions? The attachment is my PDB file.

  Thanks for your time and consideration. I am looking forward to hearing from you!




Best regards,







——————————

Jiawen Cui

(+86)17621824824

Shanghai Institution of Organic Chemistry, Chinese Academy of Science

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Received on Mon Sep 02 2019 - 21:30:02 PDT
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