[gmx-users] Clustering energy minimized equally space frames

ashish bihani ashish.bihani at outlook.com
Thu Jun 11 08:59:50 CEST 2015




I extracted [was instructed to extract] trajectory frames at every 10 ps from a 10ns xtc file and energy minimized each of them. How do I cluster them?
I tried to do "ls *.gro | gmx cluster -f {.}.gro ", did not work.
I concatenated the frames and made an xtc file and tried to cluster it in MSMbuilder which did not work. Clustering it in gmx cluster would require a tpr file which is not there for this trajectory. What do I do?

 		 	   		  


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