Hi Amber community,
Running step 1 of MCPB and i get a keyerror.
Now, i have seen the warnings about this error and what it could potentially be and i have tried to explore those options but it doesnt seem to work.
My pdb file:
HETATM38021 NI NIA 2480 30.430 30.940 -6.768 1.00 10.27 NI
HETATM38022 NI NID 2481 34.389 36.409 -58.183 1.00 10.66 NI
In my 1HBN.in file:
ion_ids 38021
ion_mol2files NIA.mol2
Mol2 file:
.<TRIPOS>MOLECULE
NIA
1 0 1 0 0
SMALL
User Assigned Charge
.<TRIPOS>ATOM
1 NI 30.4300 30.9400 -6.7680 NI 1 NIA 1.000000
.<TRIPOS>BOND
.<TRIPOS>SUBSTRUCTURE
1 NIA 1 TEMP 0 **** **** 0 ROOT
I think i am placing the right definitions for NIA (residue) and NI (atom) but i still get the error
chg = int(round(chargedict[ionname], 0))
~~~~~~~~~~^^^^^^^^^
KeyError: 'NI'
I have two (duplicate) active sites therefore A and D. I want to get the frcmod for one active site and just apply across to both active site. This protein is 1HBN. Any advice on what i can do?
TIA
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Received on Sun Jul 21 2024 - 16:30:01 PDT
