[gmx-users] Simulation in different PH

[Sathish]

Dear Sir,

Thanks for your reply. I will check it..


On Tue, Dec 6, 2011 at 12:26 PM, Justin A. Lemkul <jalemkul at 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>
>
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-- 
-- 

Regards,
N. Sathishkumar,


<sathish at khu.ac.kr>
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