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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