[gmx-users] proton proton transfer

[Erik Marklund]

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
phone:    +46 18 471 4537        fax: +46 18 511 755
erikm at xray.bmc.uu.se    http://folding.bmc.uu.se/