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    Pages: 1

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

    taha55
    Member
    Registered: 2019-09-19
    Posts: 37

    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: 1,468
    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: 37

    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: 1,468
    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: 37

    Re: cp2k output trajectory convert to pdb

    Thank you Dear Prefessor
    Best Regards

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