[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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