Can cp2k read gromacs's *.gro and *.top files directly?

高奋娥

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Mar 19, 2021, 3:20:50 AM3/19/21

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Dear cp2k users,

I am a new user of cp2k. I would like to use cp2k to calculate an example of gromacs. Now I have the *.gro and *.top files of gromacs. Can I use CP2K to read GMX's *.gro and *.top files directly? If possible, can someone tell me how to use CP2K to read the files directly?

Thanks in advance,

Fen‘e Gao

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汤羽

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Mar 19, 2021, 5:12:45 AM3/19/21

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Maybe you can use Multiwfn to creat an input file for cp2k.

Josip Lovrić

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Mar 19, 2021, 5:17:12 AM3/19/21

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In the time, few years ago, when I was trying to do this. There was no other option than to do it manually.

Josip

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高奋娥

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Mar 19, 2021, 5:56:39 AM3/19/21

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Hi

Thank you very much. I will try it according to your suggestions.

高奋娥

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Mar 19, 2021, 6:06:00 AM3/19/21

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Hi Josip,

Thank you for your advice.

Fen'e

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