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end-to-end_dostance.tcl
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end-to-end_dostance.tcl
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mol new /home/anjibabu/ANJI/Codes_backup/Tcl-VMD_Scriping/TRAJECTORY/umb.gro type gro first 0 last -1 step 1 filebonds 1 autobonds 1 waitfor all
mol addfile /home/anjibabu/ANJI/Codes_backup/Tcl-VMD_Scriping/TRAJECTORY/pbc.xtc type xtc first 0 last -1 step 20 filebonds 1 autobonds 1 waitfor all
mol delrep 0 top
mol representation Lines
#mol new umb.gro type gro first 0 last -1 step 1 filebonds 1 autobonds 1 waitfor all
#mol addfile pbc.xtc type xtc first 0 last -1 step 20 filebonds 1 autobonds 1 waitfor all
set outfile [open e2e.dat w ]
set n [molinfo top get numframes]
for {set i 1} {$i< $n} {incr i} {
set a [atomselect top "resid 20 and name CA" frame $i ]
set apos [ lindex [ $a get "x y z"] 0 ]
$a delete
set b [atomselect top "resid 180 and name CA" frame $i ]
set bpos [ lindex [ $b get "x y z"] 0 ]
$b delete
set e2e [ vecdist $apos $bpos ]
puts $outfile "$i\t$e2e"
}
close $outfile
quit
#==================================#
# Written by ANJI BABU KAPKAYALA
#==================================#