Can anyone please suggest a tcl script for the same? I tried using a tcl script but its returning the same x,y,z values for all the lysine residues. The selection I used was "resname LYS and name NZ"
PLEASE HELP!
Dear Tristan,
If we want to calculate COM for whole ligand what should we do in this situation? can we follow this script:
set sel [atomselect top "segid N1"]
$sel set {x y z}
set coorlist [$sel get {resid x y z}
foreach coor $coorlist {
puts "Residue [lindex $coor 0]: [lrange coor 1 3]"
}
their is some problem with this code,
% source com.tcl
wrong # args: should be "for start test next command"
the error is in:
for {set i 0} {$i < [molinfo top get numframes]} {incr $i} {
molinfo top set frame $i
set com [measure center $sel]
set thistime [expr $i * (put frame to time conversion factor here)]
puts $outfile "$thistime $com"
}
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