[gmx-users] proton proton transfer

[Olga Ivchenko]

Hi Erik,
I think also I can try proton-proton transfer with gromacs later when it
will be implemented.

best,
Olga

2010/12/2 Erik Marklund <erikm at xray.bmc.uu.se>

> Olga Ivchenko skrev 2010-12-02 13.30:
>
>  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
>>
> I am working on a protocol to include proton transfer in classical gromacs
> simulations. Unfortunately it will note be ready for at least a month, so if
> you're in a hurry you'll have to do it with e.g. QM/MM.
>
> Erik
>
> --
> -----------------------------------------------
> Erik Marklund, PhD student
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596,    75124 Uppsala, Sweden
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> erikm at xray.bmc.uu.se    http://folding.bmc.uu.se/
>
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