[AMBER] MCPB.py deal with two metal-like sites simultaneously

From: MinYuan <minyuan.mail.ustc.edu.cn>
Date: Tue, 12 Dec 2017 18:14:52 +0800 (GMT+08:00)


I have inpcrd and prmtop files of an enzyme and a small molecule, respectively.
Both are generated by MCPB.py.
 ( metal ions contained in enzyme as well as small molecule.)

But how to generate coordinates and topology files of the complex (enzyme+small molecule).

Is there any way to combine the two sets of files together?
Or need I use MCPB.py based on the initial complex...The question is can MCPB.py deal with two metal-like sites simultaneously?

Looking forward to hear you help.

Best wishes
Yuan Min

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Received on Tue Dec 12 2017 - 02:30:02 PST
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