[gmx-users] proton proton exchange and constant pH simulations.

[Justin A. Lemkul]

Olga Ivchenko wrote:
> Just I heard that molecular mechanics proton proton transfer should be 
> soon implemented in gromacs. That's why I am, asking it.
> 

When a new version is released, the new features will be announced.  As of right 
now, these algorithms are under development and have not yet been merged into 
the main development branch.

-Justin

> 2011/1/27 Mark Abraham <Mark.Abraham at anu.edu.au 
> <mailto:Mark.Abraham at anu.edu.au>>
> 
>     On 27/01/2011 9:44 PM, Olga Ivchenko wrote:
> 
>         Dear gromacs users,
> 
>         I want to ask if is it possible to amke proton proton exchange
>         simulations by now and constant pH simulations in new versions
>         of Gromacs.
> 
> 
>     Not sure what you mean, but probably not. See recent publications
>     from Lindahl group for what is possible.
> 
>     Mark
>     -- 
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-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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