http://chemapps.stolaf.edu/jmol/zip/jmol-13.3.9_2013.12.01.zip
On Sun, Dec 1, 2013 at 2:39 PM, Robert Hanson <[email protected]> wrote:
> It's a run-away animation. I will look at it this evening.
>
>
> On Sun, Dec 1, 2013 at 12:05 PM, Angel Herráez <[email protected]>wrote:
>
>> Hi all
>> I ma trying to align two related molecules base on the subset of common
>> atoms. For some pairs it works, but for others the reported RMSD is zero
>> and
>> when I try to move one of the models ot vanishes and Jmol hangs, does not
>> accept any more input.
>> Using Jmol application, I've tried several versions from 13.1.9 to
>> 13.3.9_2013.11.27d
>>
>> Models are attached. My script is:
>>
>> load sofosbuvir.mol
>> load append sofosbuvir_pa-0.mol
>> compare {2.1}{1.1} // ok
>> compare {2.1}{1.1} subset {atomno<16} // reports RMSD=0
>> compare {2.1}{1.1} subset {atomno<16} rotate translate // failure
>>
>> Thanks for any hints and specially for an alternative (this is for MP and
>> I'd
>> rather stick to the currently installed version, 13.1.9)
>>
>> (I also tried using the SMILES option, but I am unable to find the correct
>> expression and syntax.)
>>
>>
>>
>>
>>
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>> ---- File information -----------
>> File: sofosbuvir.zip
>> Date: 1 Dec 2013, 18:56
>> Size: 2225 bytes.
>> Type: ZIP-archive
>>
>>
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>
>
> --
> Robert M. Hanson
> Larson-Anderson Professor 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
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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