proc rmsf_CA {{mol top} res debut fin} { #open file for writing set fil [open data_rmsf_igem.dat w] foreach r $res { set rmsf($r) 0 } #loop through all residues set prev 0 foreach r $res { if { $prev != $r } { set sel [atomselect top "resid $r and name CA"] #using step of 1, could be increased to be higher set rmsf($r) [measure rmsf $sel first $debut last $fin step 1] set prev [ expr $r ] } } set prev 0 foreach r $res { if { $prev != $r } { puts $fil " $r \t $rmsf($r)" set prev [ expr $r ] } } close $fil }