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#1 2022-09-29 19:54:18

taha55
Member
Registered: 2019-09-19
Posts: 35

cp2k output trajectory convert to pdb

Hi
How to convert output trajectory(Molecular_dynamic.xyz file) to pdb format?
Regards

Last edited by taha55 (2022-09-29 19:55:05)

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#2 2022-09-29 20:20:24

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 1,285
Website

Re: cp2k output trajectory convert to pdb

Load it into VMD, and select "Save coordinate" to save the trajectory to pdb format.

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#3 2022-09-29 20:36:53

taha55
Member
Registered: 2019-09-19
Posts: 35

Re: cp2k output trajectory convert to pdb

Thank you Dear Prefessor

I know what you said, but it takes hours to open vmd xyz file at 100000 frames. How to do it differently from VMD?

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#4 2022-09-29 23:18:20

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 1,285
Website

Re: cp2k output trajectory convert to pdb

In the interface of opening new file, choose "load all at once" before clicking "Load", the loading time will be significantly reduced.

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#5 2022-09-30 11:39:49

taha55
Member
Registered: 2019-09-19
Posts: 35

Re: cp2k output trajectory convert to pdb

Thank you Dear Prefessor
Best Regards

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