[gmx-users] creating representative structures

Téletchéa Stéphane stephane.teletchea at univ-nantes.fr
Thu Mar 17 23:14:55 CET 2016

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 :-)



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