Re: [AMBER] NMR refined MD

From: Christina Bergonzo <>
Date: Tue, 12 Nov 2019 13:18:39 -0500


This error means that there is no map for your ligand in the map.DG-AMBER
file located in $AMBERHOME/dat/
You will have to either create one, or generate the restraint file using
another method.

My suggestion if you want to do the first is to create a local copy of the
map file, which you can edit to include the STL ligand/residue.
If you want to do that latter, and create the restraint file using another
method, you can use CPPTRAJ as a parser to go from residue to atom number,
and then format the restraints using printf.

Hope this helps,

On Tue, Nov 12, 2019 at 12:20 PM maya nair <> wrote:

> I am trying to the MD analysis of DNA-ligand complex including NMR
> rectraints. I am able to do it for alone DNA. But when I am giving the nmr
> distance file to create DIST file, it says "Error no map function for STL
> ..............'. how can I incorporate the ligand in the map file. If
> anyone knows please give a reference file or directions.
> Thank you
> Maya
> --
> Maya S Nair
> Assistant Professor
> Department of Biotechnology
> IIT Roorkee
> India
> _______________________________________________
> AMBER mailing list

Christina Bergonzo
Research Chemist
Biomolecular Measurement Division, MML, NIST
AMBER mailing list
Received on Tue Nov 12 2019 - 10:30:03 PST
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