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2025-09-13
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2025-09-12
Editing Calculation of the evolution of the radius of gyration
/xplor/ it is : <code> structure @native.psf end evaluate ($first = 0) evaluate ($step = 1) evaluate ($current = $first) read trajectory asci=false input=fitted.dcd begin=$first skip=$step stop=20000000 end set display=gyration.list end while ($status # "COMPLETE") loop traj coor rgyration end evaluate ($rg1 = $RG) coor rgyration mass=true end display $current $rg1 $RG evaluate ($current =$current + $step) read trajectory next end end loop traj stop </code> and then <code> xmgr -block gyration.list -bxy 1:2 -bxy 1:3 </code> [[image: radius of gyration evolution (xmgr)]] ------ You can also do the trick /via/ a tcl script for /vmd/ : see [[gyration.tcl]].
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