VMD-L Mailing List
From: Akash Pandya (akashpandya93_at_gmail.com)
Date: Tue Nov 24 2020 - 04:07:02 CST
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Hi all,
I've got this tcl script to calculate the number of water molecules around
my protein (shown below). I wanted to find out what command I can include
to calculate the number of waters around each of my 442 residues. So the
output returns an average number of water molecules around each residue? I
know the bookkeeping will be quite complicated but if anyone has any
suggestions as to how I can do this, it will be much appreciated.
set frames [molinfo top get numframes]
set fp [open "waters.txt" w]
set protein "resid 1 to 442"
for {set i 0} {$i < $frames} {incr i} {
puts "Frame: $i"
set a [atomselect top "(water within 5 of ($protein) )"
frame $i]
set num [$a num]
puts $fp "$i $num"
$a delete
}
close $fp
Best wishes,
Akash
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