Re: [AMBER] Antechamber ligand parametrization

From: David A Case <>
Date: Wed, 17 Sep 2014 15:41:28 -0400

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

> Yes sure I've tried to applied parametrization of the ligand.pdb file
> (stripped from hydrogens) produced by autodock with the tleap and its
> produced errors that each atom type of the ligand has not been found:
> Unknown residue: MOL number: 0 type: Terminal/last

This doesn't seem to have anything to do with hydrogens being present or
not. You appear to have a residue named "MOL" in your input mol2 file,
but no such residue in any library files you have loaded.

> loadoff /ligand/ligand.lib

Does ligand.lib define the MOL unit? Both atom and residue names have to
match between libraries and input files.


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Received on Wed Sep 17 2014 - 13:00:02 PDT
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