[gmx-users] proton proton transfer

[Olga Ivchenko]

Dear gromacs users,

I want to simulate proton transfer between water and another small molecule
in gromacs. In the end I should have the velosity of proton proton exchange.
Please can you advice me which method is better to use for this in gromacs.
I read about umbrella sampling, but may be there is other techniques?

Yours sincerely,
Olga
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