VMD-L Mailing List

From: siladitya mukherjee (mukherjeesiladitya_at_gmail.com)
Date: Sat Mar 03 2012 - 16:18:07 CST

Thanks for the earlier response. So for explicitly setting the box length
for each frame, can I do something like this

set n [molinfo top get numframes]

molinfo top set frame 0
pbc set {1 1 1}

molinfo top set frame 1
pbc set {1.1 1.1 1.1}

molinfo top set frame 2
pbc set {1.2 1.2 1.2} etc.

Thanks

On Sat, Mar 3, 2012 at 2:45 PM, Axel Kohlmeyer <akohlmey_at_gmail.com> wrote:

> On Sat, Mar 3, 2012 at 2:50 PM, siladitya mukherjee
> <mukherjeesiladitya_at_gmail.com> wrote:
> > Hi,
> >
> > I want to calculate the RDF of a system where cell volume changes with
> each
> > frame, can I modify my tcl script like the following
>
> no. this script has syntax errors and doesn't make sense.
> either you have a loop over the frames or set them explicitly.
> but doing a loop with explicit setting of values is pointless.
>
> axel.
>
> >
> > set n 50 [molinfo top get numframes]
> > for {set i 0} {$i < $n} {incr i} {
> > molinfo top set frame 0
> > pbc set {1 1 1}
> > molinfo top set frame 1
> > pbc set {1.1 1.1 1.1}
> > molinfo top set frame 2
> > pbc set {1.2 1.2 1.2}
> > .......................
> > molinfo top set frame 50
> > pbc set {2 2 2}
> > }
> >
> > Thanks
>
>
>
> --
> Dr. Axel Kohlmeyer
> akohlmey_at_gmail.com http://goo.gl/1wk0
>
> College of Science and Technology
> Temple University, Philadelphia PA, USA.
>