What is wrong?

Bjorn Walse walse at freja.fkem2.lth.se
Fri Apr 12 09:18:24 EST 1996


Hello!

I am trying to extract some properties from a generated molecular
dynamics trajectory using the dynamics-pick-statement.
This does not work for me and I wonder if I am doing something wrong
or if it is a bug in the program?

This is my script:


dynamics analysis pick
    input=$filename begin=10000 skip=500 stop=20000
    dihedral
        ( residue 3 and name c )
        ( residue 4 and name n )
        ( residue 4 and name ca )
        ( residue 4 and name c )
        geometry
    output=file.out
end
close $filename end


This is the error messages:


X-PLOR>dynamics analysis pick 
 PICK-object=    input=$filename begin=10000 skip=500 stop=20000 
 %PICK-ERR: unrecognized command:
     input=$
          ^
 %PICK-ERR: unrecognized command:
     input=$filename 
           ^^^^^^^^^
 PICK>    dihedral 
 %PICK-ERR: unrecognized command:
     dihedral 
     ^^^^^^^^
 PICK>        ( residue 3 and name c ) 
 %PICK-ERR: unrecognized command:
         ( 
         ^
 %PICK-ERR: unrecognized command:
         ( residue 
           ^^^^^^^
 %PICK-ERR: unrecognized command:
         ( residue 3 
                   ^
 %PICK-ERR: unrecognized command:
         ( residue 3 and 
                     ^^^
 %PICK-ERR: unrecognized command:
         ( residue 3 and name 
                         ^^^^
 %PICK-ERR: unrecognized command:
         ( residue 3 and name c 
                              ^
 %PICK-ERR: unrecognized command:
         ( residue 3 and name c ) 
                                ^
 PICK>        ( residue 4 and name n ) 
 %PICK-ERR: unrecognized command:



etc.......        
-- 

========================================================================
      Bjorn Walse                                           
      Physical Chemistry 2           Phone:  INT+ 46 46 222 82 47
      Lund University                Fax:    INT+ 46 46 222 45 43
      P.O.Box 124 
      S-221 00 Lund                  E-mail: walse at freja.fkem2.lth.se 
      SWEDEN                       
      
      WWW: http://www.fkem2.lth.se/personnel/bjorn/walse.html 
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