Re: [AMBER] Antechamber ligand parametrization

From: David A Case <>
Date: Thu, 18 Sep 2014 08:10:52 -0400

On Thu, Sep 18, 2014, James Starlight wrote:
> yes both pdb and mol2 (from which lib file have been created) consist of
> the same MOL unit

The thing you need to check is the consistency of the mol2 file with
the library file; in your case, I think it is called ligand.lib.

> > > loadoff /ligand/ligand.lib

I didn't notice this before, but the above statement won't work (doesn't it
give you some sort of "file not found" message? You are asking tleap to load
a file from the directory "/ligand", which almost certainly doesn't exist.


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Received on Thu Sep 18 2014 - 05:30:02 PDT
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