CCL: Coordinate conversion program

[Dan Maftei <dan.maftei!^!uaic.ro>]

 Sent to CCL by: Dan Maftei [dan.maftei+/-uaic.ro]
 Hi,
 Assuming you have a xyz file (symbol   x  y  z), to convert from
 angstroms to bohr you may use the following command-line construct:
 cat angstrom.xyz | awk '{print $1 "   " $2/0.52918 "    "
 $3/0.52918 "
   " $4/0.52918}' > bohr.xyz
 To do the reverse, the command will look like:
 cat bohr.xyz | awk '{print $1 "   " $2*0.52918 "    "
 $3*0.52918 "    "
 $4*0.52918}' > angstroms.xyz
 For a prettier look, a printf awk command will to the trick:
 cat angstrom.xyz | awk '{printf("%2s    %10.6f     %10.6f
 %10.6f\n",
 $1, $2/0.52918, $3/0.52918, $4/0.52918 ) }' > borh.xyz
 You may need to check your file headers after the conversion (number of
 atoms, title and so on)
 Regards,
 Dan.
 On 11/01/2011 06:05 AM, Bradley K Welch bwelch5(-)slu.edu wrote:
 > Sent to CCL by: "Bradley  K Welch" [bwelch5|a|slu.edu]
 > CCL readers,
 >
 > Does anyone know of a program that will convert bohr coordinates to
 angstroms
 > and vice versa? Is openbabel capable of it?
 >
 >
 >
 > Bradley Welch
 > Saint Louis University
 > Room 218>
 >
 --
 Dan Maftei,
 Assistant Professor,
 Faculty of Chemistry/Department of Chemistry
 University Alexandru Ioan Cuza Iasi
 Bd. Carol 1, Nr. 11, 700506 Iasi, Romania
 Tel: +40 232 201307
 E-mail(s):
 dan.maftei=chem.uaic.ro
 dan.maftei=uaic.ro