VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Wed Jan 20 2010 - 05:06:06 CST

On Wed, Jan 20, 2010 at 2:59 AM, Cun Zhang <apzc2529_at_gmail.com> wrote:
> Hi,
>    I found when I use vmd to read trr file, it just display the frame
> numbers but not the real MD time(step*dt).
> It troubled me because I just care about the real MD time when phenomenons
> appear.
> It's so boring that every time I must transform the frame number into the
> real time manually.
>
> How to make vmd  display the real time when I read trr files ?

you can use the method shown in this script
http://www.ks.uiuc.edu/Research/vmd/script_library/scripts/dials/:

please note that VMD itself has no knowledge of the MD time,
since a .trr file does not store the times step number and the
length of a time step. so you have to provide that information
in your script.

cheers,
    axel.

> Thank you!
>
> Cun Zhang
>
>
> ---------------------------------------
> Cun Zhang
> Ph.D.Candidate
> LNM, Institude of Mechanics
> Chinese Academy of Sciences
> Beijing 100190, China
> Tel:86-10-82544204
> ---------------------------------------
> 

-- 
Dr. Axel Kohlmeyer    akohlmey_at_gmail.com
Institute for Computational Molecular Science
College of Science and Technology
Temple University, Philadelphia PA, USA.