[gmx-users] g_cluster

Erik Marklund erik.marklund at kemi.uu.se
Thu Aug 24 10:07:48 CEST 2017

Dear Nikolai,

Group 1.

Kind regards,
Erik Marklund, PhD, Marie Skłodowska Curie INCA Fellow
Department of Chemistry – BMC, Uppsala University
+46 (0)18 471 4539
erik.marklund at kemi.uu.se<mailto:erik.marklund at kemi.uu.se>

On 24 Aug 2017, at 00:07, Smolin, Nikolai <nikolai.smolin at gmail.com<mailto:nikolai.smolin at gmail.com>> wrote:

Dear All,

I am using g_cluster. I am wondering what two groups used for?

group 1 for fit and RMSD calculation
group 2 for output

is g_cluster use RMSD values for clustering based on group 1 or group 2?

Any suggestions?

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