#loads a trajectory, then calcualtes and writes out a RDF
# Jennie Thomas -  October 2006
#does not write the integrated values correctly

# Load the system and the trajectory
mol new _parms/hp_no3_7m_bulk.parm7

for {set i 9} {$i <= 10} {incr i} {
    mol addfile equil-press/equil-$i.crd type crdbox waitfor all
}

#set up the atom selections
set sel1 [atomselect top "name NN1"]
set sel2 [atomselect top "name O"]

#calculate g(r)
set gr [measure gofr $sel1 $sel2 delta .1 rmax 10 usepbc 1 selupdate 1 first 1 last 200 step 1]

#set up the outfile and write out the data
set outfile [open gofr.dat w]

set r [lindex $gr 0]
set gr2 [lindex $gr 1]
set igr [lindex $gr 2]

set i 0
foreach j $r k $gr2 l $igr {
   puts $outfile "$j $k $l"
}

close $outfile

#exit vmd
exit