VMD-L Mailing List

From: Ryan Woltz (rlwoltz_at_ucdavis.edu)
Date: Fri May 03 2024 - 11:21:01 CDT

Thanks everyone for so many options. I think all of these options will work
so I'll have to see which one I can put into my pipeline the easiest.

Thanks again,

Ryan

On Fri, May 3, 2024, 9:12 AM Josh Vermaas <vermaasj_at_msu.edu> wrote:

> Or topotools. You'd want the selections to mol command.
> https://www.ks.uiuc.edu/Research/vmd/plugins/topotools/
>
> set selA [atomselect 0 "chain A"]
> set selB [atomselect 0 "chain B"]
> set selC [atomselect 0 "chain C"]
> set selD [atomselect 0 "chain D"]
> #Do some magic to make a list with the selections in the right order based
> on your distance criteria
> set sellist [somelogicgoeshere]
> #Make a new molecule that does respect the order.
> set newmol [::TopoTools::selections2mol $sellist]
> #Write out to a file
> animate write psf newmol.psf $newmol
> animate write pdb newmol.pdb $newmol
>
> -Josh
>
> On 5/2/24 11:30 PM, Axel Kohlmeyer wrote:
>
> I would create selections for each chain separately and write out a PDB
> file for each and then manually merge those files in the desired order with
> a text editor or a similar tool.
>
> On Thu, May 2, 2024 at 11:16 PM Ryan Woltz <rlwoltz_at_ucdavis.edu> wrote:
>
>> Dear all,
>>
>> I hope I can explain this problem correctly but the solution is to
>> save the atoms of a PDB in a new order. For example my protein is loaded
>> chain A then chain C then chain B and I would like to save chain A then
>> chain B then chain C. I'm sure I could do this with python or bash but I'm
>> doing a lot of changes to the protein while it is loaded and would like to
>> not do another script in case it breaks everything.
>>
>> Here is my problem overall. I have a series of models from
>> alphafold with multiple chains (A B C D). This is in the C4 symmetry
>> (cyclic). I'm trying to analyze the structures and compare them all but
>> because AF has random chain assignments or is inconsistent the order going
>> clockwise might be A -> D -> C -> B. in this scenario I need to switch
>> chains B and D. I have built a script to do distance measurement to figure
>> out the relative order (ADCB) and which the chain names of D and B. The
>> problem is when I save the pdb the atom numbers for the pdb is still out of
>> order and when I'm trying to load the models as a trajectory it loads the
>> first structure then every model after line by line. This means in the
>> trajectory chain B is still labeled as chain D because it starts at line
>> 3000 of the pdb. This is assuming that chains A gor from 1-1000 chain B
>> should go from lines 1000-2000 so on and so forth. When I pull up each pdb
>> individually the naming is correct so this ordering problem is just for
>> loading the pdbs as a trajectory.
>>
>> in short how can I make sure chain B is always saved after chain A, chain
>> C is after chain D and chain D is last in the pdb if they were not loaded
>> in this order? I tried selections in various order to save for example:
>>
>> animate write pdb test.pdb sel [atomselect 0 "chain A B C D"]
>>
>> vs
>>
>> animate write pdb test.pdb sel [atomselect 0 "chain D B C A"]
>>
>> but it always saves the chains in the order it was loaded.
>>
>> should I just reorder the pdb with a python script or something outside
>> vmd?
>>
>> Thank you and sorry for a confusing explanation of the problem.
>>
>> Ryan
>>
>>
>
> --
> Dr. Axel Kohlmeyer akohlmey_at_gmail.com https://urldefense.com/v3/__https://goo.gl/1wk0__;!!DZ3fjg!_qk_H9vMgSr3rvd4Ghv_uCvdWJ4wr1QGxez7_L5sKn9zgWxLPLhS9GDGJJbA6TZy03P7YvEbAYVASnKXZp7S_Q$
> <https://urldefense.com/v3/__https://goo.gl/1wk0__;!!DZ3fjg!510gqLteXC5mIraDob7boyCRUFw7UVRa2SI1-8FvjrDfj_TR8tnkS46CZm202qFyLRnSwzB90gb98dlHXg$>
> Institute for Computational Molecular Science and HPC, https://urldefense.com/v3/__https://icmshpc.com__;!!DZ3fjg!_qk_H9vMgSr3rvd4Ghv_uCvdWJ4wr1QGxez7_L5sKn9zgWxLPLhS9GDGJJbA6TZy03P7YvEbAYVASnIIHpsEPw$
> <https://urldefense.com/v3/__https://icmshpc.com__;!!DZ3fjg!510gqLteXC5mIraDob7boyCRUFw7UVRa2SI1-8FvjrDfj_TR8tnkS46CZm202qFyLRnSwzB90gYoNBR6wg$>
>
> College of Science & Technology, Temple University, Philadelphia PA, USA
>
>
> --
> Josh Vermaas
> vermaasj_at_msu.edu
> Assistant Professor, Plant Research Laboratory and Biochemistry and Molecular Biology
> Michigan State Universityvermaaslab.github.io
>
>

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