note that VDW works though MOLECULAR does not
On Thu, Oct 2, 2014 at 2:51 PM, Robert Hanson <hans...@stolaf.edu> wrote:
> sure enough. OK. Definitely a strange bug. Thanks.
>
> On Thu, Oct 2, 2014 at 1:40 PM, Angel Herráez <angel.herr...@uah.es>
> wrote:
>
>> Thanks, Bob, but that's not the case.
>> 1. The ligands affected are similarly buried to the ones that work.
>> 2. I had forgotten about "only", but I guess it does the same as using
>> the select & ignore pair, which also has the problem --although with
>> different ligands.
>>
>> See the example PDB IDs that I provided, 1hho (with two symmetric heme
>> groups) and 2ejf
>>
>> > it might be highly fragmentary or even not present if buried because
>> you have not added the
>> > keyword ONLY after that selection.
>>
>> isosurface select(ligand) only molecular;
>> isosurface delete;
>> isosurface select(ligand) ignore(not ligand) molecular;
>>
>> On 1hho , "select ligand" or "select "[HEM]" selects the two groups,
>> but isosurface chooses only one (in the B chain).
>>
>>
>>
>>
>>
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>
>
> --
> Robert M. Hanson
> Larson-Anderson Professor of Chemistry
> Chair, Department of Chemistry
> St. Olaf College
> Northfield, MN
> http://www.stolaf.edu/people/hansonr
>
>
> 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
Larson-Anderson Professor of Chemistry
Chair, Department of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
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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