[Dock-fans] WARNING assign_vdw_labels: No vdw parameters for 0 BR.3

gomathy ramanathan rgomathy at gmail.com
Tue Jul 28 02:20:09 PDT 2009


Hi,
I tried to run a ligand.mol2 file against a protein , which gave me a
dock score of -23/ But it says ""Initializing Library File Routines...
Initializing Orienting Routines...
Initializing Grid Score Routines...
 Reading the energy grid from grid.nrg
WARNING assign_vdw_labels: No vdw parameters for 0  BR.3

-----------------------------------
Molecule:                DRG

 Elapsed time:  14 seconds

 Anchors:               1
 Orientations:          500
 Conformations:         500

 Grid Score:          -23.012138
         vdw:          -18.583191
          es:           -4.428946
But when i checked the vanderwalls parameter file99,the bromine was
also defined.
I have also attached my ligand.mol2 file. Could u plz let me know why
is this error .

Thx
R.Gomathy
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