No actually it produces the same error, I've just tried like this:
print_res=":166"
I am quite sure that the residue 166 is present in the data.
BTW could you suggest to me the atom mask selection (that would work
with mmgbsa) to select all residues around the ligand (residue :lig in
my case)?
Il giorno gio 20 ott 2022 alle ore 12:27 Rafał Madaj
<r.madaj.uw.edu.pl> ha scritto:
>
> Dear Enrico,
>
> You may be missing colon at print_res.
>
> Try adding it at the beginning of residue list like:
>
> print_res=":25,26,142,143,145,163,164,166,189"
>
> Best,
>
> Rafal
>
> On 20.10.2022 11:19, Enrico Martinez via AMBER wrote:
>
> Dear Amber users!
> I am running mmgbsa with activated option for per-residue
> decomposition expecting output for the selected residues:
> &decomp
> idecomp=1, dec_verbose=0,
> csv_format=0,
> print_res="25,26,142,143,145,163,164,166,189"
> /
> I've got the error:
> raise DecompError('Mismatch in number of decomp terms!')
> DecompError: Mismatch in number of decomp terms!
> Error occurred on rank 0.
>
> I tried it then with just one residue
> print_res="166"
> but it produced the same error.
> Finally without the print_res everything works OK.
> What is the problem with the syntax assuming that all of the indicated
> residues are well present in the output e.g. (the part of the log
> obtained from ALL residues):
> GLU 166 | R GLU 166 | 0.000 +/- 0.000 | -2.185 +/- 0.473 |
> -4.331 +/- 1.396 | 4.152 +/- 1.347 | -0.325 +/- 0.032 |
> -2.690 +/- 0.609
> Many thanks in advance
> Cheers
> Enrico
>
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>
> --
> dr inż. Rafał Madaj
> Laboratorium Bioinformatyki Strukturalnej
> Instytut Biologii Ewolucyjnej
> Wydział Biologii UW
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Received on Thu Oct 20 2022 - 05:30:02 PDT
