Ha -- You are way ahead of me -- As usual
Where do I send my paycheck? :)
-Tom
On Mon, Feb 22, 2010 at 1:52 PM, Robert Hanson <[email protected]> wrote:
> select molecule=1
> select molecule=2
>
> etc.
>
> or
>
> var n = {*}[0].molecule # molecule of the last atom
>
> for (var i = 1; i < n; i++ ) {
> x = {molecule=i}
> print "molecule " + i + " is " + x
> }
>
>
> On Mon, Feb 22, 2010 at 3:46 PM, Thomas Stout <[email protected]>wrote:
>
>> OOPS - just found this in my Drafts folder from last week....
>> -------------------------------------------
>>
>> Thanks Angel - that was certainly one of my problems! I now realize
>> that I need a slightly more complicated approach. For the general case
>> of "N" molecules in the asymmetric unit, is there a designation of
>> "molecule(x)", where x runs from 1 to N? If not, I'll write a loop to
>> find them & register them into variables...
>>
>> -Tom
>>
>> Sent from a tiny virtual keyboard.
>>
>> On Feb 19, 2010, at 5:11 PM, Angel Herráez <[email protected]>
>> wrote:
>>
>> > The syntax is not correct:
>> >
>> > measure RANGE 1.8 3.2 (within(molecule,_F)) (not within(molecule,_F))
>> >
>> >
>> >
>> > ---
>> > ---
>> > ---
>> > ---------------------------------------------------------------------
>> > Download Intel® Parallel Studio Eval
>> > Try the new software tools for yourself. Speed compiling, find bugs
>> > proactively, and fine-tune applications for parallel performance.
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>> > http://p.sf.net/sfu/intel-sw-dev
>> > _______________________________________________
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>>
>>
>> ------------------------------------------------------------------------------
>>
>> Download Intel® Parallel Studio Eval
>> Try the new software tools for yourself. Speed compiling, find bugs
>> proactively, and fine-tune applications for parallel performance.
>> See why Intel Parallel Studio got high marks during beta.
>> http://p.sf.net/sfu/intel-sw-dev
>> _______________________________________________
>> Jmol-users mailing list
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>> https://lists.sourceforge.net/lists/listinfo/jmol-users
>>
>
>
>
> --
> 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
>
>
> ------------------------------------------------------------------------------
> Download Intel® Parallel Studio Eval
> Try the new software tools for yourself. Speed compiling, find bugs
> proactively, and fine-tune applications for parallel performance.
> See why Intel Parallel Studio got high marks during beta.
> http://p.sf.net/sfu/intel-sw-dev
> _______________________________________________
> Jmol-users mailing list
> [email protected]
> https://lists.sourceforge.net/lists/listinfo/jmol-users
>
>
------------------------------------------------------------------------------
Download Intel® Parallel Studio Eval
Try the new software tools for yourself. Speed compiling, find bugs
proactively, and fine-tune applications for parallel performance.
See why Intel Parallel Studio got high marks during beta.
http://p.sf.net/sfu/intel-sw-dev
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
