Date: Thu, 27 Oct 2022 14:32:33 +0300
Dear Yeler,
I managed the that one but now I have new error. and I have no idea about
that.
https://ambermd.org/tutorials/advanced/tutorial20/mcpbpy_heme.htm
Herein we use the ChgModB to perform the RESP charge fitting and generate
the mol2 files for the metal site residues. Other options are also
available: ChgModA, ChgModC and ChgModD (as 3a, 3c and 3d respectively).
MCPB.py -i 4ZF6.in -s 3
I'm trying to apply this step (for my system) in the tutorial, but I can't
understand what the error is caused by. Do u have any idea about that.
Thank u in advance and thank you for your reply.
Best regards
Işılay
[image: image.png]
Erdem Yeler <erdemyeler.gmail.com>, 27 Eki 2022 Per, 12:30 tarihinde şunu
yazdı:
> you said your ligand is:2naa_mol2files but error says: naa_mol2files not
> found. Could you correct your file name and try again please?
>
>
> ışılay öztürk via AMBER <amber.ambermd.org>, 13 Eki 2022 Per, 00:13
> tarihinde şunu yazdı:
>
>> Dear all,
>> Dear all,
>>
>> I have some problem about using *MCPB.py. *
>> https://ambermd.org/tutorials/advanced/tutorial20/mcpbpy_heme.htm
>> https://ambermd.org/tutorials/advanced/tutorial20/mcpbpy.htm
>>
>> I am trying to apply these tutorials to my structure. but It is always
>> giving to this error: Traceback (most recent call last):
>> File "/usr/local/amber20/bin/MCPB.py", line 581, in <module>
>> raise pymsmtError('%s is required in naa_mol2files but not '
>> pymsmt.exp.pymsmtError: LIG is required in naa_mol2files but not provided.
>>
>> If I am not wrong "2naa_mol2files " is defining to my ligand part.
>>
>> So How can I fix this problem?
>>
>> Thank you in advance
>>
>> Best,
>>
>> Işılay
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
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