Incredible! In the same file:
Well, I heartily agree. This is a VERY SHORT SIGHTED idea. In the same file:
ATOM 19999 OH2 TIP3W2742 -7.467 -15.016 7.560 1.00 0.00
WT1 O
ATOM 20000 H1 TIP3W2742 -7.659 -14.310 8.177 1.00 0.00
WT1 H
ATOM 1ffff OH2 TIP3W7613 14.728 120.645 53.959 1.00 0.00
WT8 O
ATOM 20000 H1 TIP3W7613 15.610 120.717 54.253 1.00 0.00
WT8 H
...You've got to be kidding!
Mind you, this was in NAMD, not Gaussian.
On Sat, Jan 19, 2013 at 1:40 PM, Peter Murray-Rust <pm...@cam.ac.uk> wrote:
>
>
> On Sat, Jan 19, 2013 at 12:46 PM, Nina Jeliazkova <
> jeliazkova.n...@gmail.com> wrote:
>
>> Egon,
>>
>> I'm not a pdb expert, but was intrigued and it turns out hex numbers
>> are in this spec :
>>
>>
>> https://www.schrodinger.com/AcrobatFile.php?type=supportdocs&type2=&ident=530
>>
>>
> This is not a PDB spec (PDB=Protein Data Bank) but a proprietary document
> by the Schroedinger Company. This is probably "nearly" PDB but with
> proprietary extensions. The formal PDB spec
> http://deposit.rcsb.org/adit/docs/pdb_atom_format.html describes these
> five character as "Integer". I doubt very much whether RCSB would agree
> that Schroedinger's document represented their spec.
>
> This proliferation of unauthorised mutant documents simply pollutes and
> destroys the quality interchange of chemical information.It happened with
> SMILES which is why community efforts, such as Open SMILES are important.
> The only PDB spec we should use id RCSB's.
>
>
> --
> Peter Murray-Rust
> Reader in Molecular Informatics
> Unilever Centre, Dep. Of Chemistry
> University of Cambridge
> CB2 1EW, UK
> +44-1223-763069
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Chemistry Department
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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