Hi everyone,
I have a system with zinc surrounded by Hie. So while generating gaussian input file I am getting following error
***Creating the small model...
It contains the residue 530-HIE as sidechain coordinated.
It contains the residue 534-HIE 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.
Totally there are 328 electrons in the small model.
***Creating the standard model...
It contains the residue 530-HIE as normal.
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 1898, in gene_model_files
bdedatms, libdict, autoattyp)
File "/nethome/axt651/apps/amber16_tools/lib/python2.7/site-packages/pymsmt/mcpb/gene_model_files.py", line 1471, in build_standard_model
attype = libdict[resname + '-' + atname][0]
KeyError: 'HIE-HD1'
Kindly help me how to solve this problem.
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Received on Wed Jan 24 2018 - 13:00:03 PST
