VMD-L Mailing List

From: Andres Morales N (andresmoralesn2_at_hotmail.com)
Date: Thu Sep 03 2009 - 07:45:06 CDT

Dear VMD users:
 
I was using script below to calculte a matrix that contains rmsd between structures from a dcd file:
 

set outfile [open rmsd_min.txt w];

set sel1 [atomselect top "protein and backbone and noh"]

set nf1 [molinfo top get numframes]

set sel2 [atomselect top "protein and backbone and noh"]

 

for {set i 0 } {$i < $nf1 } { incr i } {

for {set j $i } {$j < $nf1 } { incr j } {

$sel1 frame $i

$sel2 frame $j

$sel2 move [measure fit $sel2 $sel1]

set rmsd_matrix($i,$j) [measure rmsd $sel2 $sel1]

$sel2 move [measure fit $sel2 $sel1]

set rmsd_matrix($j,$i) [measure rmsd $sel2 $sel1]

}}

 

for { set i 0 } { $i < $nf1 } { incr i} {

for { set j 0 } { $j < $nf1 } { incr j } {

puts -nonewline $outfile "$rmsd_matrix($j,$i) "

}

puts $outfile ""

}

close $outfile

 

It was working well. I created a mutated structure and now I need to calculate RMSD matrix between structures from both dcd files (one of native structure and another from mutated structure), and I do not know how I should change the script above to do it. I wait somebody can help me.

 

Thanks for your suggestions

 

King regards

 

Andres

 

 

 

 

 
 
 
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