Can I study chemical reactions using the QM/MM implemented in Gromacs?

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#1

Dear all,

Is it possible study and estimate chemical reactions pathways: transition states, intermedia structures, kinetic energy profile using QM/MM as implemented in Gromacs?

Thank you in advance.

Best regards,

Lazaro

GROMACS version:
GROMACS modification: Yes/No
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#2

Hi Lazaro,

Yes it is possible to study chemical reaction pathways in Gromacs with new CP2K QMMM interface, for example using Umbrella sampling method. But for that you need to have at least hypothesis of how your reaction coordinate should look like.

Gromacs-CP2K Interface code could be obtained here:
https://gitlab.com/aracsmd/gromacs/-/tree/2021.1-qmmm

Instruction on installation and a link to basic usage tutorial are located in the file:
https://gitlab.com/aracsmd/gromacs/-/blob/2021.1-qmmm/INSTALL-dev

Best,
Dmitry

#3

Thank you Dmitry for the hint. I will look at it for sure. That is exactly what I was looking for.

Kind regards