[gmx-users] creating representative structures

[Tsjerk Wassenaar]

Hi Stephane,

The difference is too large for rounding errors. I was not suggesting
different selections, but rather mass-weighting versus non-mass-weighting.

Cheers,

Tsjerk
On Mar 17, 2016 23:15, "Téletchéa Stéphane" <
stephane.teletchea at univ-nantes.fr> wrote:

> Le 16/03/2016 16:54, Shyno Mathew a écrit :
>
>> I wrote a tcl script to do cluster analysis, using gromos method. My
>> results are slightly different from the g_cluster results. I see the
>> difference is coming from RMSD values. For example, with g_cluster, “The
>> RMSD ranges from 0.149614 to 0.220387 nm”
>>
>>
>> However with the tcl script, and after converting RMSD from Å to nm, the
>> value ranges from 0.173347 to 0.234409 nm! I am using the same selection
>> in
>> both cases for RMSD calculations.
>>
>
> Dear Shyno,
>
> As Tserk mentioned earlier you may have different selections, but
> be very careful when you compare floating point numbers especially
> in interpreted languages, since most of the time their precision is not
> very "reliable".
> See the discussions in http://wiki.tcl.tk/11969 and http://wiki.tcl.tk/879
> for instance...
>
> Either way you have to test :-)
>
> Best,
>
> Stéphane
>
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