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2024-04-25
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2024-04-24
gyration.tcl
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proc gyration {{mol top}} { #use frame 0 for reference #set reference [atomselect $mol "name CA" frame 0] #the frame being compared set compare [atomselect $mol "name CA"] set num_steps [molinfo $mol get numframes] set file [open gyr-t w] for {set frame 0} {$frame < $num_steps} {incr frame} { #get the correct frame $compare frame $frame #compute the transformation set gyr [measure rgyr $compare] #do the alignment #$compare move $trans_mat #compute the rmsd #set rmsd [measure rmsd $compare $reference] #print the rmsd #puts "$frame $gyr" puts $file "$frame $gyr" } close $file }
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