VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Sat May 26 2012 - 16:22:55 CDT

On Sat, May 26, 2012 at 1:27 PM, Andrew DeYoung <adeyoung_at_andrew.cmu.edu> wrote:
> Hi again,
>
> If the Gromacs configuration and trajectory file formats indeed do not
> support the inclusion of charge information, and if this will make
> monitoring the dipole moment using Dipole Moment Watcher, then I can think
> of one potential workaround.
>
> I can use the Gromacs utility g_dipoles to calculate the x, y, and z
> components of the dipole moment as a function of time (in addition to the
> norm of the dipole moment vector as a function of time) and print this
> information to a text file.
>
> So a possible workaround would be to somehow animate a 3-D arrow in VMD so
> that I can watch how the dipole moment vector changes as I watch the
> trajectory.  Is it possible to input a list of vector components and draw
> the corresponding vector on the respective frames of the trajectory?

yes. check out page 9, section 5.2 of this document for an example.

https://sites.google.com/site/akohlmey/redirect/cpmd-vmd.pdf?attredirects=0&d=1

axel.
>
> Thank you!
>
> Andrew DeYoung
> Carnegie Mellon University
> 

-- 
Dr. Axel Kohlmeyer
akohlmey_at_gmail.com  http://goo.gl/1wk0
College of Science and Technology
Temple University, Philadelphia PA, USA.