Hi,
I'm trying to use MCPB.py on a complex with a As and three CYS, but I am
receiving the error as shown below when the "MCPB.py -i xyz.in -s 1"
command is entered. I am using Amber 14 with AmberTools 15 on a Linux and
Python 2.7.
The xyz.in file looks like:
original_pdb xyz_fixed_H.pdb
group_name xyz
cut_off 4
ion_ids 1
ion_mol2files AS.mol2
naa_mol2files AS.mol2 WAT.mol2
The error message is as follows:
Totally there are 25 atoms in the sidechain model.
Traceback (most recent call last):
File "/home/camp/Desktop/Amber14/amber14/bin/MCPB.py", line 555, in
<module>
cutoff, watermodel, 2, largeopt, sqmopt, scchg, lgchg)
File
"/home/camp/Desktop/Amber14/amber14/lib/python2.7/site-packages/mcpb/gene_model_files.py",
line 1713, in gene_model_files
scresant, scresact, scresknh, screskco, scchg, outf, sqmopt)
File
"/home/camp/Desktop/Amber14/amber14/lib/python2.7/site-packages/mcpb/gene_model_files.py",
line 1214, in build_sidechain_model
AtNum = Atnum[gatm.element]
KeyError: 'A'
Please help me to fix this issue.
Regards,
Shilpa T
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Received on Mon May 29 2017 - 06:00:04 PDT
