VMD-L Mailing List

From: Ban Arn (ban.arn_at_gmail.com)
Date: Mon Feb 06 2012 - 12:05:49 CST

Dear Axel

I'm following the vmd SMD tutorial "
http://www.ks.uiuc.edu/Training/Tutorials/science/10Ala-tutorial/tutorial-html/node6.html
"

The array "f" is defined in load-traj.tcl script.

Many Thanks
Balaji

On Mon, Feb 6, 2012 at 6:02 PM, Axel Kohlmeyer <akohlmey_at_gmail.com> wrote:

> On Mon, Feb 6, 2012 at 12:57 PM, Ban Arn <ban.arn_at_gmail.com> wrote:
> > Dear Axel
> >
> > Initially load this trajectory file, then define dt as 1 and pulling
> > velocity as 0.01 & Temperature (inclusing Boltzman constant) as 0.6
> > and finally i'll use this script for calculating work done.
>
> i don't follow. where does the file come into play,
> and where do you define the "f" array.
>
> i am no mind reader, so i cannot give advice
> on stuff that i don't see.
>
> the error that you see, doesn't originate in the part of the code that
> you quoted, but some *other* part, most likely where you define "f".
>
> axel.
>
> >
> > Many Thanks
> > Balaji
> >
> >
> > On Mon, Feb 6, 2012 at 5:54 PM, Axel Kohlmeyer <akohlmey_at_gmail.com>
> wrote:
> >>
> >> On Mon, Feb 6, 2012 at 12:51 PM, Ban Arn <ban.arn_at_gmail.com> wrote:
> >> > Dear John & Axel
> >> >
> >> > Kindly find the attachment for reference file which I have been using
> >> > for
> >> > the above script..
> >> >
> >> > The file has 11 columns 1st is time step, 2-6 columns are displacement
> >> > and
> >> > 7-11 columns are respective forces.
> >>
> >> i don't see the relation of this file with the piece of script code.
> >>
> >> axel.
> >>
> >>
> >> >
> >> > Kindly advice.
> >> >
> >> > Many Thanks
> >> > Balaji
> >> >
> >> >
> >> >
> >> > On Mon, Feb 6, 2012 at 5:46 PM, Axel Kohlmeyer <akohlmey_at_gmail.com>
> >> > wrote:
> >> >>
> >> >> On Mon, Feb 6, 2012 at 11:50 AM, Ban Arn <ban.arn_at_gmail.com> wrote:
> >> >> > Dear VMD Users
> >> >> >
> >> >> > I'm using following script
> >> >> >
> >> >> > foreach l [array names f] {
> >> >> > set w($l) {}
> >> >> > set fsum 0
> >> >> > foreach ftemp $f($l) {
> >> >> > set fsum [expr $fsum + $ftemp * $v * $dt]
> >> >> > lappend w($l) $fsum
> >> >> > }
> >> >> > }
> >> >> >
> >> >> > for the calculation of work done for 10 simulations.
> >> >> >
> >> >> > While running the script it shows error as "missing operand at _@_
> >> >> > in expression "0.25771 + _@_* 1 * 1"
> >> >> >
> >> >> > I'm not a tcl expert. Kinldy advice.
> >> >>
> >> >> ...and we don't know what you have in your "f" array.
> >> >> apparently no numbers.
> >> >>
> >> >> axel.
> >> >>
> >> >>
> >> >> >
> >> >> > Many Thanks
> >> >> > Balaji
> >> >> >
> >> >> >
> >> >>
> >> >>
> >> >>
> >> >> --
> >> >> Dr. Axel Kohlmeyer
> >> >> akohlmey_at_gmail.com http://goo.gl/1wk0
> >> >>
> >> >> College of Science and Technology
> >> >> Temple University, Philadelphia PA, USA.
> >> >
> >> >
> >>
> >>
> >>
> >> --
> >> Dr. Axel Kohlmeyer
> >> akohlmey_at_gmail.com http://goo.gl/1wk0
> >>
> >> College of Science and Technology
> >> Temple University, Philadelphia PA, USA.
> >
> >
>
>
>
> --
> Dr. Axel Kohlmeyer
> akohlmey_at_gmail.com http://goo.gl/1wk0
>
> College of Science and Technology
> Temple University, Philadelphia PA, USA.
>