VMD-L Mailing List

From: KIRTANA S (skirtana4_at_gmail.com)
Date: Mon Aug 08 2011 - 16:09:45 CDT

I am using the following script

set nf [molinfo top get numframes]
set sum 0
for {set x 0} {$x < $nf} {incr x 100} {
for {set i 196} {$i <295} {incr i} {
set sel1 [atomselect top "resid 1 to 195"]
set com {}
lappend com [measure center $sel1 weight mass]

set sel2 [atomselect top "resid $i"]

set com2 {}

lappend com2 [measure center $sel2 weight mass]

if {$i != 295} {
   incr sum [veclength2 [vecsub [lindex $com2 0] [lindex $com 0]]]
}
set dist [expr sqrt($sum/100)]
puts $outfile "$x $dist"
$sel2 delete
}
$sel1 delete
}

returns me an error as expected integer got "573.12".
Please help me to rectify this.If details required let me know

Thanks
kirtana