Date: Sat, 30 Aug 2025 12:28:21 +0000
Hi Zhen,
I've then solved with LJ12-6-4.
It is possible to add to the ZAFF Modeling
this case?
Thanks.
Saverio
________________________________
Da: Li, Zhen <lizhen6.chemistry.msu.edu>
Inviato: sabato 30 agosto 2025 05:17
A: saverio lemme via AMBER <amber.ambermd.org>; saverio lemme <saverio.lemme.alumni.uniroma2.eu>
Oggetto: Re: Problem with ZAFF Modeling Tutorial Center ID 4
Hi Saverio,
Apology for the very late reply (after one year)... Your case does not fall within the realm of ZAFF, as the case for ZN4 actually consists of two CYM and two HID. Please see the snapshot below.
[cid:146cb52f-cacf-43c3-9bd5-3d7fa3e32904]
Therefore, for the system with two CYM, one HID and one HIE, maybe other models (like MCPB.py or 12-6-4) are the ways to go. Wish all the best...
I will correct the typo ("two HID", not "one HID") on the tutorial. Apology again for realizing it so long after.
Regards,
Zhen.
_____________________
Zhen Li<http://lizhen62017.wixsite.com/home>, Ph.D.,
The Merz Research Group<http://merzgroup.org/>,
Michigan State University,
Cleveland Clinic.
________________________________
From: saverio lemme via AMBER <amber.ambermd.org>
Sent: Wednesday, May 29, 2024 7:00 AM
To: saverio lemme via AMBER <amber.ambermd.org>
Subject: [AMBER] Problem with ZAFF Modeling Tutorial Center ID 4
Hi,
It is possible to use the Center ID 4 - Metal Center Type
Zn-CCHH in the case one H is a HID and the other H is
a HIE.
In this case I receive many errors.
Thanks in advance.
Saverio Lemme
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