VMD-L Mailing List

From: Pat Yee (pyee_at_nd.edu)
Date: Fri Oct 01 2010 - 19:33:41 CDT

Hirdesh,

 

Try using this script if you haven't gotten anything yet:

 

 

mol load psf XXXXX.psf dcd XXXXX.dcd

 

set sel1 [atomselect top "resid XXXXX"]

set nf [molinfo top get numframes]

set outfile [open sasa.dat w]

 

set dist 1.4

# I am using 1.4 for water - you should clarify if 1.4 is appropriate

set samples 100

 

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

    $sel1 frame $i

    $sel1 update

    puts $outfile [measure sasa $dist $sel1 -samples $samples]

}

 

mol delete all

close $outfile

exit

 

 

Cheers,

 

Pat