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

Justin A. Lemkul jalemkul at vt.edu
Thu Jan 27 13:20:27 CET 2011

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.


> 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
>     -- 
>     gmx-users mailing list    gmx-users at gromacs.org
>     <mailto:gmx-users at gromacs.org>
>     http://lists.gromacs.org/mailman/listinfo/gmx-users
>     Please search the archive at
>     http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
>     Please don't post (un)subscribe requests to the list. Use the www
>     interface or send it to gmx-users-request at gromacs.org
>     <mailto:gmx-users-request at gromacs.org>.
>     Can't post? Read http://www.gromacs.org/Support/Mailing_Lists


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list