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
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
dr inż. Rafał Madaj
Laboratorium Bioinformatyki Strukturalnej
Instytut Biologii Ewolucyjnej
Wydział Biologii UW
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Oct 20 2022 - 03:30:02 PDT
