Hi
Adrian thank for reply. Yes all these are related that why I was
ensuring to do this will be right or wrong because I have experience of
normal MD. I don't have experience on constant pH MD.
On 2014-05-26 19:48, Adrian Roitberg wrote:
> Hi
> interesting question with many answers..
>
> First, is it possible ? sure it is, you just set a regular constant pH
> run and set the temperature in the mdin as whatever you want it to be.
>
> Second: are the results 'correct'. This is tricky.... they 'should' be
> ok, but take is as experimental... The issue is that pKas, water
> hydrolysis equilibrium and the dielectric constant of water are all
> temperature dependent (weakly), in different ways, so the overall effect
> is not obvious. If It was my project, I would do it, being a bit more
> careful than usual..
>
> adrian
>
> On 5/25/14 3:48 PM, Sangita Kachhap wrote:
>
>> Hello everyone Is it possible to do MD simulation at constant pH and temperature range 50-55 degree Celsius simultaneously? with regards
With rgards
--
Sangita Kachhap
SRF
C/O Dr. Balvinder Singh
BIC
IMTECH
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon May 26 2014 - 11:00:02 PDT
