Jmol 11.9.18 -- Now this can be more easily displayed:
display configuration=1
display configuration=2
On Mon, Jan 11, 2010 at 10:11 AM, Robert Hanson <[email protected]> wrote:
> Jmol reads the occupancy into the altloc parameter provided the CIF file
> has alternate sites indicated.
>
> select altloc=1
> select altloc=2
> configuration 1;display selected
> configuration 2;display selected
>
> etc.
>
>
>
>
> On Mon, Jan 11, 2010 at 9:47 AM, Phillip Barak <[email protected]> wrote:
>
>> ----- Original Message -----
>> From: Robert Hanson <[email protected]>
>> Date: Sunday, January 10, 2010 1:24 am
>> Subject: [Jmol-users] Happy New Year -- some interesting new features for
>> Jmol 11.9.17
>> To: [email protected]
>>
>> >...
>> > I'm working on crystallography this month. So if you have ideas in that
>> > regard, do speak up...
>>
>> Many cif files have occupancy fields, which indicate that a given spot is
>> occupied only x% of the time. Jmol currently, to the best of my
>> understanding, ignores the occupancy info and populates all of those spots.
>> I'm not exactly sure what Jmol or other molecular visualization _should_ do
>> with such info except to automagically populate some and not others by some
>> routine to come up to the desired occupancy level. Anyone else have thoughts
>> on the subject?
>>
>> --Phillip Barak
>> Univ of Wisconsin-Madison
>>
>> p.s.: many thanks to Bob for the outstanding work over these past 5 yrs!
>> The entire Jmol community is grateful.
>>
>>
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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
>
--
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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