ok, that is reasonable but I tried with gaussian 16 but I will check it.
Thank u!
Best regards
Işılay
Barış KURT <peacewolfus09.gmail.com>, 27 Eki 2022 Per, 14:59 tarihinde şunu
yazdı:
> Dear isilay,
> it may beacuse of the your GAMESS-US version (and some old gaussian
> versions also may lead the same problem) . To change version of it may work.
> Good Luck,
> Baris KURT
> MSU TURKEY
>
> ışılay öztürk via AMBER <amber.ambermd.org>, 27 Eki 2022 Per, 14:33
> tarihinde şunu yazdı:
>
>> 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
>> >>
>> >
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
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Received on Thu Oct 27 2022 - 05:30:02 PDT
