[AMBER] Antechamber/acpype for ligand parametrization and usage of yasara autosmiles

From: Prasanth G, Research Scholar <prasanthghanta.sssihl.edu.in>
Date: Sat, 11 Apr 2020 23:07:10 +0530

Dear all,
Can someone suggest a way to use yasara autosmiles generated file for
parametrizing ligands. I had seen a link, where vague details of how to use
acpype for this is given -
https://www.ccpn.ac.uk/v2-software/software/ACPYPE-folder/user-charge-options
We can save the pdb file from yasara scene files, that the server gives as
results. I am not sure on, how to convert this file into a meaningful mol2
file, such that acpype or antechamber can process it further.
Thank you. 


-- 
Regards,
Prasanth.
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Received on Sat Apr 11 2020 - 11:00:01 PDT
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