VMD-L Mailing List

From: Ioana Cozmuta (ioana_at_nas.nasa.gov)
Date: Wed Oct 15 2003 - 16:40:18 CDT

Hi Erica,

Don't you have that information in the XSTfile (the cell trajectory)?
You can process that file and print cell lengths and angles as a function
of time.

Ioana

> Hi,
>
> I am a new user to NAMD and VMD and need some help.
> I have generated a dcd trjectory file using NAMD with the DCDUnitcell
> option. I have loaded my trajectory into VMD but I can't work out how
> to write a tcl script to extract the unit cell lengths for each frame.
> I found the molinfo command which gives them to me, I presume, for the
> last frame but I want to see the unit cell lengths as a fucntion of
> time? Can anyone help me out with some clues on how the scroipt would
> go? I have looked at the examples in the script libraries etc but I
> don't get it.
>
> Thanks,
> Erica.
>
>