From: "Andrew Box" <box_twin2.hotmail.com>
To: box_twin3.hotmail.com
Date: Wed, 20 Jul 2005 12:04:23 +1000
Hi
I am trying to add distance constraints to a 6 base pair strand of
DNA with a covalently bound anti-cancer drug. I using a 7 column
restraint file and am trying to make a restraint file for use with
Sander, by using the makeDIST_RST command. I am using the command
as follows:
makeDIST_RST -upb DIST6 -pdb c.pdb -map map.COMPLEX3 -rst RST4
When i run the command i get the following.
[andrew.nmrpc3 amber8]$ makeDIST_RST -upb DIST6 -pdb c.pdb -map
map.COMPLEX3 -rst RST4
# makeDIST_RST
Currently configured for up to 5000 atoms
Using MAP file map.COMPLEX3
ERROR no map function for HC BEN :data= 0 BEN HC 0 BEN H1
3.07
If delete the first line of the 7 column restraint file, i get a
error with the next line as well.
I created a new map file by copying over the map data for the DNA
base into a new file, then I typed in the data for my anti-cancer
drug (included as attachments are the pdb file of the complex and,
the 7 column restraint file and the map file).
I would appreciate any help you could give me with this.
Thank you
Map file: map.COMPLEX3
PDB file: c.pdb
Restraint file: DIST6
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- application/octet-stream attachment: DIST6
- chemical/x-pdb attachment: c.pdb
Received on Wed Jul 20 2005 - 03:53:00 PDT
