Hi, I am having a small problem in generating gaussian input file using MCPB.py.
Kindly help me in solving this problem.
The error that I am getting is.
***Creating the small model...
It contains the residue 530-HID as sidechain coordinated.
It contains the residue 534-HID as sidechain coordinated.
It contains the residue 593-GLU as sidechain coordinated.
It contains the residue 696-ZN as normal.
It contains the residue 697-MOL as normal.
It contains the residue 698-HOH as normal.
Totally there are 83 atoms in the small model.
Traceback (most recent call last):
File "/nethome/axt651/apps/amber16_tools/bin/MCPB.py", line 644, in <module>
addred, lgchg, lgspin)
File "/nethome/axt651/apps/amber16_tools/lib/python2.7/site-packages/pymsmt/mcpb/gene_model_files.py", line 1895, in gene_model_files
smspin, addred, outf, sqmopt)
File "/nethome/axt651/apps/amber16_tools/lib/python2.7/site-packages/pymsmt/mcpb/gene_model_files.py", line 1380, in build_small_model
AtNum = Atnum[gatm.element]
KeyError: '1'
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Received on Thu Mar 22 2018 - 12:30:02 PDT
