And just to clarify my understanding: there is no concept of "GROUP" for
non-PDB/mmCIF files, correct?
I am currently battling a similar logic problem & I think what I need to do
is write my own group(index) variable to count up the number of discrete
molecules in a coordinate file. So, for example, I would clump together the
first loaded atom & all atoms to which it was covalently bonded, then take
the next atom that is not in the first clump & all its bonded mates, et
cetera.
-Tom
On Mon, Feb 22, 2010 at 1:36 PM, Robert Hanson <[email protected]> wrote:
> Careful -- "3" there is what we call the "atomIndex" not the "atomNumber"
> -- the distinction there is that "atomIndex" starts at 0, and atomNumber
> could be anything depending upon the file, but usually starts with 1. Better
> is:
>
> select atomno=3
>
> or
>
> select atomIndex=3
>
> just so you are more explicit about what you are selecting.
>
>
>
>
> On Mon, Feb 22, 2010 at 3:10 PM, Oliver Stueker <
> [email protected]> wrote:
>
>> Hallo Alexander,
>>
>> On Mon, Feb 22, 2010 at 14:40, Alexander Rose
>> <[email protected]> wrote:
>> > Hi all,
>> >
>> > maybe someone can help.
>> >
>> > I have an atomno, that I can select with 'select ({3})'. Now but I want
>> to select the residue the atom is belongs to. Is that even possible?
>>
>> select within(GROUP, ({3}) )
>>
>> > Thanks.
>> >
>> > Greetings
>> > Alex
>> >
>>
>>
>> Oliver
>>
>>
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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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> Try the new software tools for yourself. Speed compiling, find bugs
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------------------------------------------------------------------------------
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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
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