[gmx-users] constant protonation state MD

Erik Marklund erikm at xray.bmc.uu.se
Fri May 3 09:35:18 CEST 2013

There's no general answer to that. Proton conductivity measurements, for instance, will be horribly wrong without dynamic protonation. Much (but not all) structural biology, however, will be largely unaffected.


On 3 May 2013, at 04:30, shahid nayeem <msnayeem at gmail.com> wrote:

> Dear all
> Can someone enlighten me on the reliability of the results obtained from
> constant protonation state (assigned by different pKa value at different
> pH) MD simulation. Also want to know its reliability in case of implicit
> solvation model such as PB/GB calculation.
> Shahid
> -- 
> gmx-users mailing list    gmx-users at 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-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

More information about the gromacs.org_gmx-users mailing list