Inquiry about Adding Parameters for Metal Atoms in Vina-GPU-2.1

DeltaGroupNJUPT / Vina-GPU-2.1

Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening

Apache License 2.0

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Inquiry about Adding Parameters for Metal Atoms in Vina-GPU-2.1 #4

Open Neuron-Cell opened 8 months ago

Neuron-Cell commented 8 months ago

Hello,

Your Vina-GPU-2.1 is an excellent docking tool – I'm truly impressed with its capabilities. And I'm reaching out to inquire about incorporating parameters for metal atoms in Vina-GPU-2.1. In the standard Vina, parameters are added to the end of the ‘AD4_parameters.dat‘ file. How can I achieve this in your software?

Any guidance would be greatly appreciated.

Glinttsd commented 7 months ago

Hi, additional atom type may cause unpredictable results. It might need to modify the underlying opencl code. We might add this functionality in the future.

Neuron-Cell commented 7 months ago

Thank you for your response and the explanation regarding the integration of metal atoms in Vina-GPU. I appreciate your consideration for future updates. ：）