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 Post subject: Gasteiger parameters
PostPosted: Fri Nov 14, 2014 1:39 am 
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Joined: Fri Nov 14, 2014 1:35 am
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Hello


I'm trying to attach a ligand my protein but I can not tell the partial charges of zinc and additional I have an error when running AutoGrid. How could I solve this problem?


ZN501 not in qkollua; charges set to 0.0

Sorry, there are no Gasteiger parameters available for atom 1g73m :B: ZN501:ZN
self.hasSelected= 1



GPF> parameter_file AD4_parameters.dat # force field default parameter file
Using read_parameter_library() to try to open and read "AD4_parameters.dat".


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