Hello
I’m trying to set up a protein-ligand complex for MD in Amber. My ligand has a Boron atom. I have already optimised geometry and calculated ESP with Gaussian. DO you have any suggestion to parametric the ligand due to the fact that neither GAFF neither Amber has Boron atom type?
With regards,
Vincenzo D’Amore
PhD student
Università di Napoli Federico II
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Received on Thu Jan 17 2019 - 06:00:02 PST
