[gmx-developers] g_cluster issues

David van der Spoel spoel at xray.bmc.uu.se
Wed Nov 14 22:30:56 CET 2012

On 2012-11-14 22:13, Sergei wrote:
> Hi!
> Digging into g_cluster code showed something that seem a bit strange for
> me: when asking for the first index group, it claims this group will be
> used "for least squares fit and RMSD calculation", however it's actually
> used only for fitting and RMSD calculation is performed over the whole
> superposition of both selected index groups (see gmx_cluster.c line
> 1299). This line is supposed to be fixed to sth like:
> rmsd = rmsdev_ind(ifsize,fitidx,mass,xx[i2],x1);
> however similar fix is re
Can you please file a redmine issue and assign it to me?


David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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