Re: [AMBER] Antechamber ligand parametrization

From: David A Case <>
Date: Wed, 17 Sep 2014 07:40:15 -0400

On Wed, Sep 17, 2014, James Starlight wrote:

> because (superimposed to the receptor cavity)
> ligand.pdb produced by autodock have been stripped from all hydrogen’s so
> its coordinates not equal to initial ligand.mol2 . Will it possible using
> amber's ligand.lib to restore full-atomic structure of the ligand based on
> its (no H) coordinates obtained from docking?

What went wrong when you tried this?

Generally, if you are wondering how to do something in Amber, the best
approach is to run some experiments to see what happens.


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Received on Wed Sep 17 2014 - 05:00:03 PDT
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