Robert,
neat!
when I do that with the pdb file posted, I see 10 atoms in the unit cell.
However, when I write it out (e.g. as xyz) I get 72 atoms.
Why's that?
Is there a way to save the unit cell as 3*3 matrix?
thx,
H.
On 11/29/2011 1:45 PM, Robert Hanson wrote:
sure.
load xxx.pdb {1 1 1}
gives you a full unit cell.
unitcell on
gets you the unit cell
axes on
gets you a,b,c axes for the unit cell.
On Tue, Nov 29, 2011 at 3:03 PM, Hans Horn <[email protected]
<mailto:[email protected]>> wrote:
Folks,
I have a pdb file :
#############
HEADER 09-NOV-11
TITLE Structure 1
REVDAT 1 09-NOV-11 0
REMARK 4
REMARK 4 COMPLIES WITH FORMAT V. 2.1, 25-OCT-1996
HET UNK A 1 2
FORMUL 1 UNK Mg3 Cl6
CRYST1 3.596 3.596 17.590 90.00 90.00 120.00 R -3
m -1
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 0.278087 0.160553 -0.000000 0.00000
SCALE2 0.000000 0.321107 -0.000000 0.00000
SCALE3 0.000000 0.000000 0.056850 0.00000
HETATM 1 Mg1 UNK 1 0.000 0.000 0.000 1.00
0.00 Mg2+
HETATM 2 Cl1 UNK 2 0.000 0.000 4.535 1.00
0.00 Cl1-
END
############
I'd like to see the unit cell displayed, as well as the atoms in
the unit cell generated and displayed.
Is this possible using jmol?
Thx.,
H.
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--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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All the data continuously generated in your IT infrastructure
contains a definitive record of customers, application performance,
security threats, fraudulent activity, and more. Splunk takes this
data and makes sense of it. IT sense. And common sense.
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------------------------------------------------------------------------------
All the data continuously generated in your IT infrastructure
contains a definitive record of customers, application performance,
security threats, fraudulent activity, and more. Splunk takes this
data and makes sense of it. IT sense. And common sense.
http://p.sf.net/sfu/splunk-novd2d
_______________________________________________
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