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