How to calculate pair distance, angles and dihedrals
From Computational Biophysics and Materials Science Group
set molnum [mol new ../../ionized.pdb type pdb waitfor all]
mol addfile NPT-07.dcd type dcd step 100 waitfor all
mol addfile NPT-08.dcd type dcd step 100 waitfor all
mol addfile NPT-09.dcd type dcd step 100 waitfor all
set num_frames [molinfo $molnum get numframes]
set a [atomselect top "segname P1 and resid 204 and name CA"]
set c [atomselect top "segname P2 and resid 212 and name CA" ]
set b [atomselect top "segname P1 and resid 212 and name CA"]
set d [atomselect top "segname P2 and resid 204 and name CA" ]
set outfile [open "local-dis-204-212-mar23-cse.dat" w]
for {set i 0} {$i<$num_frames} {incr i} {
$a frame $i
$b frame $i
$c frame $i
$d frame $i
set C1 [measure center $a]
set C2 [measure center $c]
set C3 [measure center $b]
set C4 [measure center $d]
set dis1 [ veclength [vecsub $C1 $C2] ]
set dis2 [ veclength [vecsub $C3 $C4] ]
puts $outfile "$i \t$dis1 \t$dis2 "
}
close $outfile