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
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:37:07 CST