[gmx-users] protein melting experiment by GROMACS

[Mark Abraham]

On 30/03/2012 12:11 PM, Acoot Brett wrote:
> Dear All,
> I remember before I have read a something on melting the protein from 
> a predefined starting temperature to a predefined end temperature by 
> MD, so that after the MD we can look at the whole process to see which 
> part of the protein unfold earlier, which part of the protein of the 
> protein unfold earlier. No I cannot find that introduction.
> After we equilibriate the protein system, will you please tell me how 
> to define the temperature gradient from the start temperature to the 
> end temperature in the mdp file? Or do you have a protocol on it?
>

Simulated annealing. See manual and/or textbook material.

Mark
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