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: <4e664108020000f100014...@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 -- gmx-users mailing list gmx-users@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-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-- gmx-users mailing list gmx-users@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-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
