[gmx-users] pH and Temperature

[Mostafa Javaheri]

​Dear Justin

I want to
simulate a protein in human’s body temperature (37° Celsius,
98.6° Fahrenheit),
Is
 this OK to set ref-t: 310 in nvt.mdp file or I have to start from lower
 temperature
e.g. 300, 200, 100 then increasing it step by step till reaching the 
desired
temperature? Will the simulation be OK if I start from 310 K? Many 
researchers prefer 300 k, is this the optimum temperature for all 
GROMACS simulation? 

What is the default pH value for mdrun and could I change it? 



Sincerely


M.Javaheri