Dear Sir, Thanks for your reply. I will check it..
On Tue, Dec 6, 2011 at 12:26 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > Sathish wrote: > >> >> Dear all, >> >> How to run simulation in different PH? >> >> Kindly help to fix this problem. Thanks in advance... >> >> > The concept of "pH" is ill-defined for an MD system, the reasons for which > have been discussed at length in recent days even (hint: please check the > archive before posting). Issues arise with the inability to change > protonation, inadequate hydronium parameters, inability to model systems of > sufficient size to even achieve a proper pH, and the list goes on. > > The best you might hope for is not a change in "pH" (per strict > definition), but rather changing the protonation state of titratable groups > in your system according to pKa. > > -Justin > > -- > ==============================**========== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin> > > ==============================**========== > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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<http://www.gromacs.org/Support/Mailing_Lists> > -- -- Regards, N. Sathishkumar, <sath...@khu.ac.kr>
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