The following is the input variable you have:
The variable ion_ids is : [7440]
The variable ion_info is : []
The variable ion_mol2files is : ['FE.mol2']
The variable original_pdb is : HNOXO_H_renum.pdb
The variable add_bonded_pairs is : []
The variable additional_resids is : []
The variable anglefc_avg is : 0
The variable bondfc_avg is : 0
The variable cut_off is : 2.8
The variable chgfix_resids is : []
The variable force_field is : ff14SB
The variable frcmodfs is : ['HEM.frcmod']
The variable gaff is : 1
The variable group_name is : HNOXO
The variable ion_paraset is : CM (Only for nonbonded model)
The variable large_opt is : 0
The variable lgmodel_chg is : -99
-99 means program will assign a charge automatically.
The variable naa_mol2files is : ['HEM.mol2']
The variable scale_factor is : 1.0
ATTENTION: This is the scale factor of frequency. The
force constants will be scaled by multiplying the square
of scale_factor.
The variable smmodel_chg is : -99
-99 means program will assign a charge automatically.
The variable software_version is : g09
The variable sqm_opt is : 0
The variable water_model is : TIP3P
Traceback (most recent call last):
File "/home/rehan/Downloads/amber16/bin/MCPB.py", line 498, in <module>
addbpairs)
File
"/home/rehan/Downloads/amber16/lib/python2.7/site-packages/mcpb/gene_model_files.py",
line 50, in get_ms_resnames
resid = mol.atoms[i].resid
KeyError: 7440
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Received on Thu Jun 29 2017 - 20:00:02 PDT
