Re: [gmx-users] Effect of pH on catalytic side

Thanks Erik for the information. On Tue, Mar 29, 2011 at 9:11 PM, Erik Marklund wrote: > Having only browesd through the papaer very briefly, I can't see how the > protonation state was chosen. The modelling part of the paper wasn't that > informative. There is a web service called H++ that can

Re: [gmx-users] Effect of pH on catalytic side

Having only browesd through the papaer very briefly, I can't see how the protonation state was chosen. The modelling part of the paper wasn't that informative. There is a web service called H++ that can make pKa estimates for titrating sites. Not sure how accurate it is though. It uses continuu

Re: [gmx-users] Effect of pH on catalytic side

Thanks Justin. I haven't find any such tutorial or exact relevant research paper. Find some paper though ( http://peds.oxfordjournals.org/content/16/12/1017.full.pdf+html ), not sure how they have done. On Tue, Mar 29, 2011 at 8:51 PM, Justin A. Lemkul wrote: > > > Monisha Hajra wrote: > >> Frie

Re: [gmx-users] Effect of pH on catalytic side

Monisha Hajra skrev 2011-03-29 17.18: Friends, Need a Gromacs tutorial to find effect of pH on catalytic side. Any help? Regards We're working on the methods and implementation. It'll be a few months until there's a published manuscript. Stay tuned. -- -

Re: [gmx-users] Effect of pH on catalytic side

Monisha Hajra wrote: Friends, Need a Gromacs tutorial to find effect of pH on catalytic side. Any help? There probably isn't one. If it isn't at http://www.gromacs.org/Documentation/Tutorials or you can't find it with Google, then it doesn't exist. You'll probably want to look into the

[gmx-users] Effect of pH on catalytic side

Friends, Need a Gromacs tutorial to find effect of pH on catalytic side. Any help? Regards -- gmx-users mailing listgmx-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! Plea