Molecular Dynamics using CP2K

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Niharika Keot

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Jul 30, 2022, 7:45:12 AM7/30/22

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Dear All,

Good afternoon!

I am working on Mn(II)-complexes. As I am very new to Molecular Dynamics simulations. Can we do Molecular dynamics simulations of these complexes using the CP2K software package? how can we determine the Lennard Jones potential and the epsilon, sigma, and RCUT value? Can you please help me out?

Thank you in advance!

Regards

Niharika Keot

IIT Guwahati

Himangshu Pratim Bhattacharyya

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Jul 30, 2022, 7:58:48 AM7/30/22

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Dear Niharika!

It's great to hear that you are working on Mn (II) complex using CP2K. I hope experts are here in the platform to help you out.

Thanks in advance

Himagshu

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