Occupancy is being treated properly as far as any of my tests go. If that is
changing from 1 to 0, please send the test case.
On Wed, Jul 14, 2010 at 11:47 AM, Thomas Stout <[email protected]>wrote:
>
> Based on your output (below), it looks like Jmol is also altering the
> Occupancy from 1.00 to 0.00????
> -Tom
>
>
>
>
>
> On Wed, Jul 14, 2010 at 9:14 AM, Alexander Rose <
> [email protected]> wrote:
>
>> Hi,
>>
>> there is a mistake in the write('PDB') output:
>>
>> ATOM 1 N LEU A 1 -20.262 -10.014 -0.741 1.00 45.64
>> N # original pdb atom line
>> ATOM 2 CA LEU A 1 -20.917 -11.314 -0.405 1.00 45.20
>> C
>>
>> ATOM 1 N LEU A 1 -20.262 -10.014 -0.741 0.00 45.63
>> N # after jmol write('PDB')
>> ATOM 2 CA LEU A 1 -20.917 -11.314 -0.405 0.00 45.20
>> C
>>
>>
>>
>> http://bmerc-www.bu.edu/needle-doc/latest/atom-format.html#pdb-atom-name-anomalies
>> http://www.wwpdb.org/documentation/format32/sect9.html#ATOM
>>
>> the atom name must be located in column 13-16 and column 13 & 14 contain
>> the _right justified_ atomic symbol. However, jmol left justies it.
>>
>>
>> Alex
>>
>>
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>
>
>
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--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
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