VMD-L Mailing List

From: Myunggi Yi (myunggi_at_gmail.com)
Date: Fri Dec 22 2006 - 17:24:19 CST

Dear vmd users,

I'm extracting the box information from amber trajectory
with parm7 and crdbox format.

When I use the following script,
I've got the constant box information.
Since I used constant pressure, this result is wrong.

proc box { file } {
    set fout [open $file w]
    set nf [molinfo 0 get numframes]

    for { set i 0 } { $i < $nf } { incr i } {
        animate goto $i
        puts $fout "[expr ($i+1.0)/1000.0] [molinfo 0 get {a b c}]"
    }
    close $fout
}

Anything wrong in my script? 

-- 
Best wishes,
MYUNGGI YI