[gmx-users] protein melting experiment by GROMACS
Mark.Abraham at anu.edu.au
Fri Mar 30 03:13:51 CEST 2012
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.
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