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Flexible docking tutorial : no HD map file after autogrid4 #312

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Kapalisuri opened this issue May 22, 2024 · 1 comment
Open

Flexible docking tutorial : no HD map file after autogrid4 #312

Kapalisuri opened this issue May 22, 2024 · 1 comment

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@Kapalisuri
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Dear all,
I am trying to perform flexible docking, my HD Map files are not generating. I thought thre is an error in the ligand files and hence I prepared the ligand files using script in the mgltools such as repair_ligand4.py and prepare_ligand4.py. Still the error is not getting fixed. Can you help me out.

Regards
Kapali

@rwxayheee
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Hi @Kapalisuri
Did you request a HD map to be generated by autogrid4? If your ligand or flexible residues contain HD, then HD should be put under ligand_type. If you could share your input files, i can take a look!

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