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patching a residue

chris dealwis chris at pharm.med.yale.edu
Fri May 23 09:47:14 EST 1997


I am trying to patch a lysine residue to a cofactor with the following
toplogy and parameter statements.


PRESidue PPLP  ! Patch for PLP . Patch residues must be 1-LYS, and 2-PLP
.

 ADD BOND 2C4A 1NZ
 ADD ANGLE 1CE 1NZ 2C4A
{}
 DIHE 1CE  1NZ 2C4A 2C4

IMPR 2C4 2C4A 1NZ 1CE
END {PPLP}

the parameter file entry is:
 BOND 2C4A 1NZ    3020.0  1.500 !

When I try to do posistional refinement I get the following error
message

 %CODBON-ERR: missing bond parameters %%%%%%%%%%%%%%%%%%%%%%%%%%
  bond energy constant missing.
  target bond length missing.
  ATOM1: SEGId="P   ",  RESId="1   ",  NAME="C4A ",  CHEMical="CX13"
  ATOM2: SEGId="B   ",  RESId="87  ",  NAME="NZ  ",  CHEMical="NH3 "
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 %CODBON-ERR: program will be aborted.

Can you give me some advice on this

Chris



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