ADL: AGFR: How to add new atom types

longorefisher matthew.fisher at stcatz.ox.ac.uk
Tue Dec 22 09:53:44 PST 2020


Hi all,

When using AGFR, is there any way to incorporate new atom types? With
Autodock 4; I know I would firstly add the parameters to AD4_parameters.dat
file. Then I would add "parameter_file AD4_parameters.dat" to both the GPF
and DPF when running autogrid4. However, because AGFR automatically calls
autogrid I can't do that. Any ideas on how to add these atom types?

Thanks,
Matthew



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