VMD-L Mailing List

From: ISHRAT JAHAN (jishrat17_at_gmail.com)
Date: Wed Jan 30 2019 - 23:09:41 CST

Dear Sir,
I am trying to calculate the number of water molecules at particular
distance (for different value of r) from surface of protein through out
the trajectory and similarly for osmolytes.
I have written the following scripts. Kindly guide me whether it is correct
or not.

set sel1 [atomselect top "water within 1.0 of protein"]
set sel2 [atomselect top "solvent within 1.0 of protein"]
set nf [molinfo top get numframes]
for {set i 0}{$i < $nf}{incr i}{
puts "frame $i of $nf"
$sel1 frame $i
$sel2 frame $i
}
close
Thank you
Regards