Control file

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Current revision (20:50, 26 January 2012) (edit) (undo)
 
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datadirectory /home/jane/plop/data
datadirectory /home/jane/plop/data
file logfile janes_plop_job.log
file logfile janes_plop_job.log
 +
[[energy]] parameters solvent vacuum
# this comment will be ignored, as will the following command
# this comment will be ignored, as will the following command
#load pdb /home/jane/old_pdb_files/protein.pdb
#load pdb /home/jane/old_pdb_files/protein.pdb

Current revision

Control Files contain a sequence of plop commands to be executed. It is either interpreted by the executable or accepted as input.

Example (allowing for either option):

   #!/home/jane/plop/plop
   datadirectory /home/jane/plop/data
   file logfile janes_plop_job.log
   energy parameters solvent vacuum
   # this comment will be ignored, as will the following command
   #load pdb /home/jane/old_pdb_files/protein.pdb
   load pdb /home/jane/pdb_files/protein.pdb
   minimize residues all residues verbose yes
   write pdb protein_minimized.pdb

[edit] See Also

Running Plop

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