Dear Amber Users,
I am using "distance restraints" do the the NMR refinement by Sander. I have some problem to generate the input file.
I prepared the 8 column file first, here is some parts of it:
1 MIC H118 1 MIC H129 2.00 5.00
1 MIC H79 1 MIC H90 2.00 5.00
1 MIC H40 1 MIC H51 2.00 5.00
1 MIC H 1 MIC H11 2.00 5.00
2 MIC H118 2 MIC H129 2.00 5.00
2 MIC H79 2 MIC H90 2.00 5.00
2 MIC H40 2 MIC H51 2.00 5.00
....................
But when I use makeDIST_RST to generate the input file, it shows some errors:
($AMBERHOME/exe/makeDIST_RST -ual 8col.dist -pdb Mol.pdb -rst RST.wc)
# makeDIST_RST
Currently configured for up to 5000 atoms
Using MAP file /home/amber/amber8/dat/map.DG-AMBER
ERROR no map function for H118 MIC :data= 1 MIC H118 1 MIC H129 2.00 5.00
What does it mean? Do I need to change the residue name and atom name according to the file "map.DG-AMBER" in the "8col.dist" file? If so, it means I also need to change the resiude and atom name in my pdb file, right? But my molecule is not a standard protein. I really wish someone could help me to do it! Thanks a lot!
Happy Holidays,
Esther B.
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Received on Sun Dec 24 2006 - 06:07:30 PST
