Examples

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Examples

The trajectory output data were originally stored in two files. The first file contains the first 50 psec, the second file the second 50 psec. These two files are then combined into one file.

structure @pti.psf end

dynamics merge

  ascii=true
  input=pti_00_50.crd
  input=pti_50_100.crd
  begin=1000 skip=1000 stop=100000

  oasci=true
  output=pti_00_100.crd

end

The next example writes only the backbone coordinates to a new file at every 5000 steps:

structure @pti.psf end

constraints fix
  (not((segid 4pti) and (name ca or name cb or name n))
end 
  
dynamics merge

  asci=true
  input=pti_00_100.crd
  begin=5000 skip=5000 stop=100000
  
  oasci=false
  output=pti_00_100.bb.crd

end

Xplor-NIH 2024-09-13