Re: [AMBER] NMR refined MD

From: maya nair <>
Date: Wed, 13 Nov 2019 13:01:08 +0530

Thank you very much. I will try to edit DG-AMBER file.

On Wed, Nov 13, 2019 at 12:20 AM David A Case <>

> On Tue, Nov 12, 2019, 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.
> The makeDIST_RST code was written with high priority given to catching
> typos in input files. Hence, explicit mappings must be present for
> everything, even if you are just mapping an atom onto "itself".
> So, you need to go to $AMBERHOME/dat and edit the map.DG-AMBER file,
> adding in any additional ligands you may have. Fortunately, the syntax
> is very straightforward, so you should be able to add a new residue
> easily.
> ...good luck...dac
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Maya S Nair
Assistant Professor
Department of Biotechnology
IIT Roorkee
AMBER mailing list
Received on Wed Nov 13 2019 - 00:00:02 PST
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