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taha55

Member

Registered: 2019-09-19

Posts: 38

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)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: cp2k output trajectory convert to pdb

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

taha55

Member

Registered: 2019-09-19

Posts: 38

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?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

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.

taha55

Member

Registered: 2019-09-19

Posts: 38

Re: cp2k output trajectory convert to pdb

Thank you Dear Prefessor
Best Regards