VMD-L Mailing List

From: Ban Arn (ban.arn_at_gmail.com)
Date: Mon Feb 06 2012 - 11:57:57 CST

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.

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.
>