ah, one more comment. I don't have CIF set up yet for nonfractional
coordinates. I guess I had better do that.
[EMAIL PROTECTED] wrote:
>On Fri, September 8, 2006 2:12 pm, G. Jones wrote:
>
>
>>PDB is fine, I don't know the format of cif files but if I did, or if you
>>know a link where I
also
_symmetry_space_group_name_H-M 'P 1'
is necessary for propagating to multiple unit cells.
[EMAIL PROTECTED] wrote:
>On Fri, September 8, 2006 2:12 pm, G. Jones wrote:
>
>
>>PDB is fine, I don't know the format of cif files but if I did, or if you
>>know a link where I can find it then th
On Fri, September 8, 2006 2:12 pm, G. Jones wrote:
> PDB is fine, I don't know the format of cif files but if I did, or if you
> know a link where I can find it then that would be fine to.
CIF files are very easy to write since they are free-format in a dataname
datavalue style with not very many
PDB is fine, I don't know the format of cif files but if I did, or if you
know a link where I can find it then that would be fine to.
On Sep 8 2006, Bob Hanson wrote:
>re recent message -- can you make do with PDB files? Or, changing XYZ
>files to CIF files would be quite easy, although I don't
re recent message -- can you make do with PDB files? Or, changing XYZ
files to CIF files would be quite easy, although I don't know of anyone
who is doing this. All you do is add a short header and a little trailer
line. You could just add the appropriate symmetry information as
"boilerplate" a
What I am interested in (which I currently use a bit of fortran to do) is
taking a set of coordinates(absolute or fractional) and unit cell vectors
and repeating them periodically. It would just be handy in jmol when making
images or examining a structure to either click on a button or type in t
Q1: Is there interest in Jmol reading unit cell/symmetry information from
PDB files and working with that? (Or is CIF sufficient?)
Q2: Is there interest in being able to take any Cartesian data set,
indicating a
unit cell and space group, and then being able to apply symmetry to
that?
B
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