[gmx-users] Thermal_Unfolding

Justin A. Lemkul jalemkul at vt.edu
Tue May 31 14:19:33 CEST 2011

shahid nayeem wrote:
> Dear Gromacs Users
> I want to study thermal unfolding of protein in gromacs. One way to do 
> is to simulate at different temperature. What I want to do is to 
> gradually increase temperature after each n number of steps and collect 
> the n' number of frame for each temperature interval. If I can do this 
> in gromacs then what should be the .mdp file for such increment in 
> temperature at regular intervals.

Start with the manual.




Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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