VMD-L Mailing List
From: PARMINDER MANKOO (pmankoo1_at_jhu.edu)
Date: Wed Sep 26 2007 - 13:40:12 CDT
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Hello,
I want to calculate the surface area of only LYS residue out of total protein and want to get the time series of it. How can I do it? How can I modify the following script for time?
Thanks, Preeti
set outfile [open sasa.dat w]
set allsel [atomselect top "resid 217 to 393 and resname LYS"]
set residlist [lsort -unique [$allsel get residue]]
for {set i 0} { $i < [ $allsel num ] } {incr i } {
foreach r $residlist {
set sel [atomselect top "residue $r"]
set rsasa [measure sasa 1.4 $allsel -restrict $sel]
$sel set user $rsasa
$sel delete
puts $outfile "[residue $r, sasa: $rsasa, time $i]"
}
}
close $outfile
- Next message: John Stone: "Re: How can I get .xyzr file or .xyzrn file?"
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- In reply to: Axel Kohlmeyer: "Re: change the representation of certain atoms which pass a geometric criterion during a movie"
- Next in thread: Axel Kohlmeyer: "Re: Time series for SASA calculation:"
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