Hi Wu,
Did you have this atom name “H262” in your 1PE.mol2 file? To make MCPB.py to recognize the atoms correctly, there should be a one-to-one match between the atoms in the PDB file and corresponding mol2 file for a certain nonstandard residue.
Pengfei
> On Oct 15, 2020, at 11:25 PM, Wu Xu <wu.xu.louisiana.edu> wrote:
>
> Dear Amber developers and users
>
> I am following the tutorial
> https://ambermd.org/tutorials/advanced/tutorial20/mcpbpy_heme.php
>
> When I run MCPB.py -i 4ZF6.in -s 1,
>
> I got an error message "KeyError: 'H262". The log file is attached.
>
> Could you please help me with this? Thanks,
>
> Wu
>
>
> Dr. Wu Xu
>
> Professor of Biochemistry
>
> Department of Chemistry
>
> Room No. 138, Montgomery Hall
>
> 300 E. St. Mary BLVD
>
> P.O. Box 43700
>
> University of Louisiana at Lafayette
>
> Lafayette, LA 70504
>
> Telephone: 337-482-5684 (office)
>
> 337-482-6739 (lab)
>
> Fax: 337-482-5676
>
> Email: wxx6941.louisiana.edu<mailto:wxx6941.louisiana.edu>
>
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Received on Thu Oct 22 2020 - 16:00:03 PDT
