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

Emanuel Peter Emanuel.Peter at
Wed Sep 7 08:57:29 CEST 2011

Thank you very much.
I involved in a field in which my experience is poor.
Thought it would be straightforward to check the protonation states.
I do not think, that ensemble-statistics can be reproduced by 
stochastically interchanging H+ and I would never apply any 
Monte-Carlo on H+ interchange.
No Metropolis-criteria can be created for H+ interchange, because
the transition state is unknown. At least it has to be sampled for 
every configuration through QM/MM.

But, as it seems, my knowledge is to poor for established Bloggers
in gromacs-users and I will accept that.

Tanks for the banana, Gerrit.

>>> Gerrit Groenhof  06.09.11 19.06 Uhr >>>
>   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" 
> Subject: Antw: Re: Re: [gmx-users] constant PH simulations
> To: 
> Message-ID: <4E664108020000F100014E28 at>
> 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,


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