[AMBER] 【MCPB】 Why is the wrong file generated in tleap.in

From: Huimin Tian <201921150072.mail.bnu.edu.cn>
Date: Mon, 8 Nov 2021 16:36:23 +0800 (GMT+08:00)

Dear all,
I have generated a tleap.in using the following command: MCPB.py -i 1YRQ.in -s 4.
But I find there are some wrong bond information.
Such as "bond mol.545.FE mol.547.N1", "bond mol.545.FE mol.548.N2".
The correct bond should be "bond mol.545.FE mol.547.C1","bond mol.545.FE mol.548.C2"
Why does this error occur?
Are there any way to fix this issue?
Thanks and Regards,Tian

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Received on Mon Nov 08 2021 - 01:00:03 PST
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