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From: Antonija Tomić (piculast_at_gmail.com)
Date: Sun Jan 25 2015 - 03:56:19 CST
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Dear VMD Users,
I've written a script to calculate a number of hydrogen bonds per residue
per frame (see below text). As shown my protein consists of 723 amino acids
residues and the trajectory is composed of 2500 frames. When I execute
script for all 723 residues (from 1st till 723th residue, as show in
script below) the output files (res$startres-hbond.dat) contain information
only for 2397 frames per residue, but when I consider only ~50 residues
(for example from 350th till 400th) I get output for all 2500 frames per
residue. I must emphasize that I have checked if I have enough free disk
space and enough memory (16 Gb).
I would appreciate if you could tell me where the problem is,
Antonija
-------------------------------
set mol [molinfo top]
set nf [molinfo $mol get numframes]
for {set startres 1} {$startres <= 723} {incr startres} {
set aa [atomselect $mol "(mass 14.01 16 32.06) and (resid $startres)"]
set prot [atomselect $mol "(mass 14.01 16 32.06) and (all not resid
$startres)"]
set outfile [open res$startres-hbond.dat w]
for {set i 0} {$i < $nf} {incr i} {
$aa frame $i
$prot frame $i
$aa update
$prot update
set nhb1 [llength [lindex [measure hbonds 3.5 60 $aa $prot] 0]]
set nhb2 [llength [lindex [measure hbonds 3.5 60 $prot $aa] 0]]
puts $outfile "$i $nhb1 $nhb2"
}
}
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