VMD-L Mailing List
From: ban arn (ban.arn_at_gmail.com)
Date: Wed Nov 02 2011 - 14:41:09 CDT
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Dear VMD users
I would like to calculate radius of gyration for trajectory and i'm using
script like this
set mol [molinfo top]
set out [open test04.txt w]
set sel [atomselect top "resid 101 93 80 49 39"]
set frames [molinfo $mol get numframes]
for {set i 0} {$i < $frames} {incr i} {
$sel frame $i
$sel update
lappend a [measure rgyr $sel]
puts $out "$i $a"
}
$sel delete
It produces huge ouput and i'm puzzling whether i'm doing calculating
correctly or not.
I expect one value for each trajectory & i'm getting output as like matrix.
Kindly advice.
Many Thanks
Balaji
- Next message: Axel Kohlmeyer: "Re: radius of gyration"
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- Reply: Ajasja Ljubetič: "Re: radius of gyration"
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