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.......
--
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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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