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
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>
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Received on Thu Oct 27 2022 - 05:00:02 PDT
