VMD-L Mailing List

From: Ashar Malik (asharjm_at_gmail.com)
Date: Tue Jul 14 2020 - 11:27:50 CDT

Write a loop to iterate over all frames in your trajectory
in an iteration Make a selection in current frame
Call the phi/psi angles of your selection/residues of interest
write out to file - the frame number and the phi/psi angles
Repeat for all same selection in all frames

The above code can be developed in tcl

The above can be put together from scattered examples already available in
the mailing list archive.

On Wed, Jul 15, 2020 at 12:15 AM Akash Pandya <akashpandya93_at_gmail.com>
wrote:

> Hi,
>
> I have used the timeline tool to calculate the phi and psi angles for my
> protein trajectory. I would like to extract the phi & psi angles as a
> function of time for particular residues. How can I do this? I've tried to
> write the data to a directory but it ended up including all the residues in
> my protein. Any guidance would be appreciated.
>
> Thank you,
>
> Akash
> 

-- 
Best,
/A