VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Thu Feb 27 2025 - 16:27:09 CST

Another option would be to load all the frames and then *delete* the ones
you don't want to include (from the back to the front so that the frame
numbers don't get messed up).

On Thu, Feb 27, 2025 at 5:24 PM Peter <peter.mawanga.lagos_at_gmail.com> wrote:

> Sorry for messaging again in this thread. It is a bit urgent, and I
> request an alternate avenue for me to pose this question.
>
> The only way I could think of is to write the individual frames and then
> combine them into a single trajectory file. However, this would generate a
> lot of frames, and I am not sure they would be in the correct order for the
> combined trajectory.
>
> On Tue, Feb 25, 2025 at 1:23 AM Peter <peter.mawanga.lagos_at_gmail.com>
> wrote:
>
>> Hello everyone,
>>
>> I would like to calculate an average PDB structure with the "measure
>> avpos" command using only certain frame numbers of the simulation
>> trajectory.
>>
>> Therefore, I was wondering if it is possible to supply a list of frames
>> to the measure command. I could only find the option of supplying a single
>> frame number or a range of frame numbers.
>>
>> Any suggestions for a workaround would be greatly appreciated.
>>
>>
>> --
>> Cheers
>> Peter
>>
> 

-- 
Axel Kohlmeyer  akohlmey_at_gmail.com https://urldefense.com/v3/__https://sites.google.com/site/akohlmey__;!!DZ3fjg!5Oa5nEixp_4O1mJk8wcHybbAjSfWtr1ZCqiZKUkUQSDvnFjPCvjel2oXAuT-wX8_sI-ZeRhpGNyXz5XDAw$ 
Institute for Computational Molecular Science and HPC, https://urldefense.com/v3/__https://icmshpc.com__;!!DZ3fjg!5Oa5nEixp_4O1mJk8wcHybbAjSfWtr1ZCqiZKUkUQSDvnFjPCvjel2oXAuT-wX8_sI-ZeRhpGNzg6JVirg$ 
College of Science & Technology, Temple University, Philadelphia PA, USA