[AMBER] MCPB.py error with ion id

From: Thakur, Abhishek <axt651.miami.edu>
Date: Mon, 29 Jan 2018 15:37:07 +0000

I everyone I am getting the following error. when I am trying to generate the frcmod file
MCPB.py -i YYY.in -s 2

Atoms which has changed the atom types: []
Traceback (most recent call last):
  File "/nethome/axt651/apps/amber16_tools/bin/MCPB.py", line 657, in <module>
    ff_choice, gaff, frcmodfs, watermodel)
  File "/nethome/axt651/apps/amber16_tools/lib/python2.7/site-packages/pymsmt/mcpb/gene_pre_frcmod_file.py", line 121, in gene_pre_frcmod_file
    attyp = attypdict[i][1]
KeyError: 11026

where atom 11026 seems is my metal id

HETATM11026 ZN ZN 696 6.014 3.972 7.294 1.00 0.00 ZN

##my input file

original_pdb YYY_H_renum.pdb
group_name YYY
cut_off 2.8
ion_ids 11026
software_version g09
ion_mol2files ZN.mol2
naa_mol2files MOL.mol2 HOH.mol2
frcmod_files MOL.frcmod HOH.frcmod

I have crossed checked the atom number and don't know what should be next logical step.
Kindly help me.

Thanking you,

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Received on Mon Jan 29 2018 - 08:00:02 PST
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