<html><head><meta http-equiv=Content-Type content="text/html; charset=iso-8859-15"><META name="Author" content="Novell GroupWise WebAccess"></head><body style='font-family: Tahoma, sans-serif; font-size: 13px; '>Thank you very much.<br>I involved in a field in which my experience is poor.<br>Thought it would be straightforward to check the protonation states.<br>I do not think, that ensemble-statistics can be reproduced by <br>stochastically interchanging H+ and I would never apply any <br>Monte-Carlo on H+ interchange.<br>No Metropolis-criteria can be created for H+ interchange, because<br>the transition state is unknown. At least it has to be sampled for <br>every configuration through QM/MM.<br><br>But, as it seems, my knowledge is to poor for established Bloggers<br>in gromacs-users and I will accept that.<br><br>Tanks for the banana, Gerrit.<br><br><br><br><br>>>> Gerrit Groenhof <ggroenh@gwdg.de> 06.09.11 19.06 Uhr >>><br>> <br>> 2. Antw: Re: Re: [gmx-users] constant PH simulations (Emanuel Peter)<br>> <br>> Message: 2<br>> Date: Tue, 06 Sep 2011 15:49:28 +0200<br>> From: "Emanuel Peter" <Emanuel.Peter@chemie.uni-regensburg.de><br>> Subject: Antw: Re: Re: [gmx-users] constant PH simulations<br>> To: <gmx-users@gromacs.org><br>> Message-ID: <4E664108020000F100014E28@gwsmtp1.uni-regensburg.de><br>> Content-Type: text/plain; charset="iso-8859-1"<br>> <br>> The standard procedure of H+ interchange and transition states can be done <br>> through QM/MM.<br>> Please give one reference according to the algorithms you have mentioned.<br><br>Please check Donnini et al, JCTC 7 (2011), 1962-1978.and the references therein.<br><br>have a banana,<br><br>Gerrit<br><br>--<br>gmx-users mailing list gmx-users@gromacs.org<br>http://lists.gromacs.org/mailman/listinfo/gmx-users<br>Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!<br>Please don't post (un)subscribe requests to the list. Use the<br>www interface or send it to gmx-users-request@gromacs.org.<br>Can't post? Read http://www.gromacs.org/Support/Mailing_Lists<br></body></html>