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

Olga Ivchenko olga.ivchenko at gmail.com
Thu Jan 27 13:17:34 CET 2011

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

2011/1/27 Mark Abraham <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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