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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Received on Thu Oct 20 2022 - 02:30:02 PDT
