VMD-L Mailing List

From: Peter (peter.mawanga.lagos_at_gmail.com)
Date: Wed Mar 19 2025 - 19:39:25 CDT

Thank you very much. This worked well, and I was able to proceed with the
spliced trajectory.

Cheers
Peter

On Thu, Feb 27, 2025 at 4:27 PM Axel Kohlmeyer <akohlmey_at_gmail.com> wrote:

> 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!4XRDmIke7RWAMW0iTKIVGCBWZ8FBl46J0Ooz6veqhTjO5-q1XXil83tJtKaDsx5HjvE71fagZfxEjH3-Y_YPNfgdgDsP$
> Institute for Computational Molecular Science and HPC, https://urldefense.com/v3/__https://icmshpc.com__;!!DZ3fjg!4XRDmIke7RWAMW0iTKIVGCBWZ8FBl46J0Ooz6veqhTjO5-q1XXil83tJtKaDsx5HjvE71fagZfxEjH3-Y_YPNZmKj0Oj$
>
> College of Science & Technology, Temple University, Philadelphia PA, USA
>