Great source for 'sed' examples

http://sed.sourceforge.net/sed1line.txt

Bash commands in R

x<-as.matrix(read.table(pipe("awk -f cut.awk F120x1")))

NAMD inputs from VMD

set all [atomselect top all]
measure minmax $all
set cellxmin [lindex [lindex [measure minmax $all] 0] 0]
set cellxmax [lindex [lindex [measure minmax $all] 1] 0]
set cellymin [lindex [lindex [measure minmax $all] 0] 1]
set cellymax [lindex [lindex [measure minmax $all] 1] 1]
set cellzmin [lindex [lindex [measure minmax $all] 0] 2]
set cellzmax [lindex [lindex [measure minmax $all] 1] 2]

puts "cellOrigin              [format "%7.3f %7.3f %7.3f" [lindex [measure center $all] 0] [lindex [measure center $all] 1] [lindex [measure center $all] 2]]"
puts "cellBasisVector1        [format "%7.3f %7.3f %7.3f"      [vecsub $cellxmax $cellxmin] 0 0]"
puts "cellBasisVector2        [format "%7.3f %7.3f %7.3f"  0   [vecsub $cellymax $cellymin] 0]"
puts "cellBasisVector3        [format "%7.3f %7.3f %7.3f"  0 0 [vecsub $cellzmax $cellzmin] ]"



Pretty primitive, but it works.

Common VMD Tcl/Tk commands

mol modselect 0 0 resname BGLC and noh
mol modselect 0 1 resname BGLC and noh
mol modselect 0 2 resname BGLC and noh
mol modselect 0 3 resname BGLC and noh

mol smoothrep 0 0 5
mol smoothrep 1 0 5
mol smoothrep 2 0 5
mol smoothrep 3 0 5


mol modstyle 0 0 Licorice 0.300000 10.000000 10.000000

mol addrep 0
mol modselect 1 0 protein
mol modstyle  1 0 Licorice 0.300000 10.000000 10.000000
mol modstyle  1 0 vdw
mol smoothrep 1 1 5

mol off 0
mol off 1
mol off 2
mol off 3

mol showrep 0 0 0
mol showrep 0 0 1

color Display Background white

Calculating phi/psi values in VMD

First source the following script:
--- start ---
proc all_dihed_angle { a1 a2 a3 a4 } {
  # Delete all existing Dihdral labels so that the one we add has index 0.
  label delete Dihedrals

  # Use the top molecule
  set molid [molinfo top]

  # Add the dihedral monitor
  label add Dihedrals $molid/$a1 $molid/$a2 $molid/$a3 $molid/$a4

  # Get all values
  return [label graph Dihedrals 0]
}
--- end ---

Then run this script:

mol new enzfibsol.psf
mol addfile md7.dcd first 0 last 10 waitfor all
set phifile [open "cellulose_dihed_phi.tcl" w]
set psifile [open "cellulose_dihed_psi.tcl" w]

set oxygen [atomselect top "resname BGLC and resid 436 and name O1"]
set ox [$oxygen get index]
set h1 [expr {$ox-1}]
set c1 [expr {$ox-2}]
set c4 [expr {$ox-9}]
set h4 [expr {$ox-8}]

puts $phifile [all_dihed_angle $h1 $c1 $ox $c4]
puts $psifile [all_dihed_angle        $c1 $ox $c4 $h4]

close $phifile
close $psifile
quit