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 endThe 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