error in starting the minimization

From: Ruxandra Dima (dimar_at_Glue.umd.edu)
Date: Wed Nov 12 2003 - 17:06:44 CST

Hello,

I am trying to minimize a system made out of a protein structure taken
from the PDB and water (added using solvate 1.2). Upon starting the
minimization process with the protein backbone frozen, I get the error
message:

FATAL ERROR: UNABLE TO FIND ANGLE PARAMETERS FOR HB CT1 HB

Could anyone help me understand what it means and how I can avoid it?

(I checked the parameter file from charmm27 and there is an entry for
HB CT2 HB, but nothing for HB CT1 HB. If I put some dummy value for
HB CT1 HB, it passes this point but during the minimization it complains
at each step that "Warning: Not all atoms have unique coordinates.")

Thank you,

Ruxandra

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