From: Sundar <>
Date: Wed, 9 Jan 2019 14:13:16 -0600

Here is the error,

# makeDIST_RST
Currently configured for up to 50000 atoms
Using MAP file /Users/tsp/amber18/dat/map.DG-AMBER
ERROR no map function for O4 ACH :data= 12 CYX SG 19 LIG O4 4.00

My other question is 'can I use beta or occupancy column to refer a domain
or set of atoms?'


On Wed, Jan 9, 2019 at 7:45 AM David A Case <> wrote:

> On Tue, Jan 08, 2019, Sundar wrote:
> >I am trying to add distance restraints between an amino acid and ligand.
> >I used "makeDIST_RST" to create RST file from the 7-column file that I
> >created.
> >The generated RST file only has igr1 but NOT igr2 which should be the atom
> >index of the ligand atom.
> Can you provide an example of the problem? I'm somewhat surprised that
> the script did not produce an error (rather than giving an output
> missing some parameters.) Generally, if you have a ligand and want to
> use this script, you would need to add an entry for the ligand in the
> map.DG-AMBER file.
> > It is also producing error if I include CYX (CYS in disulphide bond)
> atoms.
> It would be very helpful if you could indicate what the error is. The
> code looks like the script should recgnize CYX, and without knowing what
> sort of error you are seeing, it's hard to be of much help.
> ...thanks for the report...dac
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Sundar Thangapandian
AMBER mailing list
Received on Wed Jan 09 2019 - 12:30:02 PST
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