Conversion between different data file formats

xyz -> inpcrd

prepare file xyz2inpcrd containing the following line:

  {printf("%.7f %.7f %.7f "), $1, $2, $3} {getline} {printf("%.7f %.7f %.7f\n"), $1, $2, $3}

next type

  awk -f xyz2inpcrd input.xyz outpur.inpcrd

crd -> pdb

  tail +2 input.crd > input.crd_nohead
  awk '{printf"%4s%7d %-4s %4s%5d%12.3f%8.3f%8.3f\n", "ATOM",$1,$4,$3,$2,$5,$6,$7}' input.crd_nohead > input.pdb
  rm input.crd_nohead