Re: [ccp4bb] How to build N-terminal PCA?

2011-07-27 Thread Roger Rowlett 

  
  
The residue PCA can be added directly from Coot
  using File...Get Monomer and choosing "PCA". Once positioned
  properly, the peptide bond links will be recognized by Coot and
  Refmac and refinement is no problem. If using CNS, you may have to
  include the proper parameter and topology files from your favorite
  source, e.g. HIC-UP.
  
  Cheers,
  
  ___
  Roger S. Rowlett
  Gordon  Dorothy Kline Professor
  Department of Chemistry
  Colgate University
  13 Oak Drive
  Hamilton, NY 13346
  
  tel: (315)-228-7245
  ofc: (315)-228-7395
  fax: (315)-228-7935
  email: rrowl...@colgate.edu

On 7/27/2011 9:38 AM, Huayue Li wrote:

  
  



  Dear all,
  

  
  I have got a problem on building the N-terminal
pyroglutamic
acid (PCA).
  
  
  I'm afraid I have successfully defined *.top, *.param
and *.link
files of PCA; and also successfullyoutput *.mtf and
*.pdb
files.
  
  
  
  Everything seems right! I can not find any problem
within these
files.
  
  
  
  However, when the annealing.inp executed, it
did
not output *.pdb files.
  
  
  What is the problem? I will attach corresponding files
together.
  
  
  
  Thank you very much!
  
  
  Huayue








  
  
  
  
  
  
  






  
  
  
  College of Pharmacy
  Pusan National University
  Busan, Korea

Re: [ccp4bb] How to build N-terminal PCA?

2011-07-27 Thread Ian Clifton 
Huayue Li lihua...@naver.com writes:

I have got a problem on building the N-terminal pyroglutamic acid
(PCA).


I'm afraid I have successfully defined *.top, *.param and *.link files
of PCA; and also successfully output *.mtf and *.pdb files.

Everything seems right! I can not find any problem within these files.

However, when the annealing.inp executed,  it did not output *.pdb
files.

What is the problem? I will attach corresponding files together.


It just seems to fail mid‐job! Are you sure it’s nothing trivial, like
disk space?
-- 
Ian ◎