AMBER Archive (2004)

Subject: Re: AMBER: Could not assign parameters

From: David A. Case (case_at_scripps.edu)
Date: Fri Jun 18 2004 - 14:04:57 CDT

On Fri, Jun 18, 2004, Sivanesan Dakshanamurthy wrote:
>
> I am trying to run tleap for the given protein that contains ligand. But
> when I ran tleap, the following error occur for all protein atoms including
> ligand atoms:
> ____________________________________________________
> ................
> ............
> FATAL: Atom .R<OHT 553>.A<H102 31> does not have a type.

By default, Amber knows about proteins and nucleic acids, but not about
most ligands. You will need to create a library that describes your ligand.
This is most conveniently done using the antechamber program. Some ligands
may be found in the "contributed parameters" link at the Amber home page.

...good luck...dac
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