Re: [gmx-users] Adding proton using genion to study proton transfer reaction

Hi DeepaK, You should be aware that excess protons are not floating around freely among a bunch of H2O. Whatever reasoning along this line is physically meaningless (including thinking of a mixture of H3O+, H2O, OH-). This is the realm of QM. Cheers, Tsjerk On Thu, Oct 10, 2013 at 8:05 AM, De

[gmx-users] Adding proton using genion to study proton transfer reaction

Dear GMxers, I want to simulate the proton transfer reaction in bulk water using gromacs.I am not aware how to add proton using genion.Is it possible to add excess protons like other ions.I could not find proton in ions.itp. If anybody can guide me about the same. Thanks DeepaK Ojha School Of Ch