Re: CCL:vector file on Xmol

[doherty # - at - # msc.edu (David C. Doherty)]

 >If anyone has an example of the use of the VECTOR
 >file option on the XMOL graphic soft I would appreciate
 >it. I have not been able to extract this
 >information from the XMOL manual is understandable form
 >and the manual does not offer sample input files for
 >such a simple case. The manual states that it can be
 >included in the XYZ file and except to generating atomic
 >charges.
 >
 Quoted from the XYZ file specification man page:
   Each line of text describing a single atom must  contain  at
   least  four  fields of information, separated by whitespace:
   the atom's type (a short string of alphanumeric characters),
   and  its  x-,  y-, and z-positions. Optionally, extra fields
   may be used to specify a charge for the atom, and/or a  vec-
   tor  associated  with  the  atom.  If an input line contains
   five or eight fields, the fifth field is interpreted as  the
   atom's  charge;  otherwise, a charge of zero is assumed.  If
   an input line contains seven or eight fields, the last three
   fields are interpreted as the components of a vector.  These
   components should be specified in angstroms.
 You mean that's not clear?  ;)
 --
 Here are some examples (where Vx,Vy,Vz are the
 x,y, and z components of some vector):
 -
 hydrogen atom with x,y,z defined (charge zero is implied):
 H  1.0  1.0  1.0                    [4 fields]
 -
 hydrogen atom with x,y,z,charge defined:
 H  1.0  1.0  1.0  0.1               [5 fields]
 -
 hydrogen atom with x,y,z,charge,Vx,Vy,Vz defined:
 H  1.0  1.0  1.0  0.1 0.5 0.5 0.5   [8 fields]
 -
 hydrogen atom with x,y,z,Vx,Vy,Vz defined
 (charge zero is implied):
 H  1.0  1.0  1.0      0.5 0.5 0.5   [7 fields]
 Hope that this helps. If not, send mail to xmol # - at - # msc.edu
 and we'll try to provide a more concrete example.
 Dave Doherty
 --
 David C. Doherty
 Minnesota Supercomputer Center
 doherty # - at - # msc.edu