Antw: Re: Re: [gmx-users] constant PH simulations (Emanuel Peter)

[Gerrit Groenhof]

> 
>   2. Antw: Re: Re: [gmx-users] constant PH simulations (Emanuel Peter)
>   
> Message: 2
> Date: Tue, 06 Sep 2011 15:49:28 +0200
> From: "Emanuel Peter" <Emanuel.Peter at chemie.uni-regensburg.de>
> Subject: Antw: Re: Re: [gmx-users] constant PH simulations
> To: <gmx-users at gromacs.org>
> Message-ID: <4E664108020000F100014E28 at gwsmtp1.uni-regensburg.de>
> Content-Type: text/plain; charset="iso-8859-1"
> 
> The standard procedure of H+ interchange and transition states can be done 
> through QM/MM.
> Please give one reference according to the algorithms you have mentioned.

Please check Donnini et al, JCTC 7 (2011), 1962-1978.and the references therein.

have a banana,

Gerrit