Hi Amber users.
What I am trying to do is simple, but yet there appears to be a problem. I am trying to restrain one amino acid in the protein (His203), the iron atom of my heme group and the oxygen atom in residue 554 (a ligand bound at active site). I write in the following at the end of a namelist:
&end
Restrain iron atom
100
FIND
* FE * *
SEARCH
RES 553 553
END
Restrain oxygen atom of Ligand
100
FIND
* OH * *
SEARCH
RES 554 554
END
Restrain His203 residue
100
RES 176
END
END
Here is the the OUTPUT file:
GROUP 2 HAS HARMONIC CONSTRAINTS 100.00000
ALL ATOMS THAT MEET 1 OF THE FOLLOWING SPECIFICATIONS WILL BE INCLUDED IN GROUP BELOW
GRAPH NAME = * SYMBOL = OH TREE SYMBOL = * RESIDUE TYPE = *
GRP 2 RES 554 TO 554
Number of atoms in this group = 0
It says that no atoms in group 2 are being restrained. The other restraints are fine. I cannot figure out why.
Does anyone else know why?
P.S. I have made sure that "OH" is the atom type in both Leap and in my pdb files for this ligand.
Thanks
Steve
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Received on Thu Nov 06 2003 - 20:53:01 PST
