VMD-L Mailing List

From: Monika Madhavi (monikamadhavi_at_gmail.com)
Date: Thu Sep 14 2017 - 20:20:43 CDT

Hi all,

I used to write sequential tcl codes to analyze my MD trajectories with
VMD. However, I would like to speed up my code and need to make it able to
run in parallel. I am totally new to parallel computing and therefore I
would like to have a very simple guide on how to do a small analysis in
parallel.

For example, if I want to calculate the distance between (say) two atoms in
every frame and write it into an output file, is it possible for vmd to
process few frames at one time and wait till all frames are finished before
writing the output? What would be the format of a sample tcl code for such
a task?

Thank you.
Best regards,
Monika 

-- 
W.A.Monika Madhavi
Lecturer (Probation),
Department of Physics,
University of Colombo.