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C-terminal amide

ling li dongling2 at yahoo.com
Sun Oct 27 07:40:57 EST 2002


  I am working on a peptide structure determination by
NMR. The peptide is an amide at the C-terminal. I
patch "last ctn head - * end" in both  toph19.pep file
and generate.inp file for the CHAIN statement. I get
the .psf and several pdb files, but when it generates
dgsa.pdb, the program execution was  terminated for
the following reason(s): 

{*Abort condition.*} 
EVALUATE: symbol $CRITICAL set to    134.699    
 X-PLOR>      if ($critical >  100. ) then 
 NEXTCD: condition evaluated as true
 X-PLOR>         display  ****&&&& rerun job with
smaller timestep (i.e., 0.003) 
 ****&&&& rerun job with smaller timestep (i.e.,
 X-PLOR>         stop 
 CSTACK: size=    40000 used=      131 current=0

     Would somebody like to help me to find out what
is the problem and how to deal with it? 
   Thanks ! 

Dongling Li
Peking University 
E-mail: dongling2 at yahoo.com

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