Problems with parameters

Mr AJ Pemberton pemberaj at sun1.bham.ac.uk
Wed Feb 5 06:03:23 EST 1997



X-PLORers,

I am having a problem with missing parameters when using
nmr/generate_template.inp with xplor3851 - xplor reports:

 X-PLOR> 
 X-PLOR>flags exclude * include bond angle vdw end 
 X-PLOR> 
 X-PLOR>minimize powell nstep=50  nprint=10 end 
 POWELL: number of degrees of freedom=   162
 %CODANG-ERR: missing angle parameters %%%%%%%%%%%%%%%%%%%%%%%%
  angle energy constant missing.
  target angle value missing.
  ATOM1: SEGId="    ",  RESId="1   ",  NAME="HT1 ",  CHEMical="HC  "
  ATOM2: SEGId="    ",  RESId="1   ",  NAME="N   ",  CHEMical="NH3 "
  ATOM3: SEGId="    ",  RESId="1   ",  NAME="CD  ",  CHEMical="CP  "
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 %CODANG-ERR: missing angle parameters %%%%%%%%%%%%%%%%%%%%%%%%
  angle energy constant missing.
  target angle value missing.
  ATOM1: SEGId="    ",  RESId="1   ",  NAME="CD  ",  CHEMical="CP  "
  ATOM2: SEGId="    ",  RESId="1   ",  NAME="N   ",  CHEMical="NH3 "
  ATOM3: SEGId="    ",  RESId="1   ",  NAME="HT2 ",  CHEMical="HC  "
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 %CODANG-ERR: program will be aborted.
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 BOMLEV=    0 reached.  Program execution will be terminated.
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 Subroutine DIE called . Terminating

I get this error when I have a n-ter PRO - you will see that the
culprit appears to be the angles for the nter patch protons.

I tried using the old versions of parallhdg.pro and topallhdg.pro
and they work!

Is this a bug!? or do I need an update to the toppar files?

Tony P.


-- 
*********************************************************************
Mr. A.J.Pemberton              Tel:  +121-414-3388/6795 
c/o Dept. Rheumatology,        Fax:  +121-414-3982
Medical School,                E-mail: A.J.Pemberton at bham.ac.uk
The University of Birmingham,
Birmingham B15 2TT.
U.K.
*********************************************************************







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