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
>
--
Dr. Adrian E. Roitberg
Colonel Allan R. and Margaret G. Crow Term Professor.
Quantum Theory Project, Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Mon May 26 2014 - 10:30:02 PDT
