Re: [AMBER] NMR refined MD

From: David A Case <>
Date: Tue, 12 Nov 2019 13:50:37 -0500

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

...good luck...dac

AMBER mailing list
Received on Tue Nov 12 2019 - 11:00:02 PST
Custom Search