GROMACS version: 2022
GROMACS modification: No
Hello,
I am working with polyethylene (100 Carbons) and Argon.
I did the energy minimization and run the NVT and NPT in order to reach 1 bar and 300K.
I have periodic boundary condition in the 3 directions and I am using the opls force field.
I have 2 questions.
First, I would like to increase the temperature to 1200K.
I am used to work with gromacs but it is the first time I come into this temperature increase.
I do not know how to set up the different parameters and I would be gratuful if someone could help me.
I saw this in a tutorial where the system is composed of Protein_DPPC Water and ions
; Simulated annealing
annealing = single single single ; single sequence of points for each T-coupling group
annealing_npoints = 2 2 2 ; two points - start and end temperatures
annealing_time = 0 500 0 500 0 500 ; time frame of heating - heat over period of 500 ps
annealing_temp = 0 323 0 323 0 323 ; start and end temperatures
it’s the annealing time which is really a problem for me. I really do not have the clue on a value.
Second, is it possible to, from the equilibrated system, change brutally the temperature like what we do in experiment ? Have the final configuration of the system and in the new .mdp file, set up the temperature to 1200K ad see what is happening ? Just like I take my solution from room temperature and put it in an oven.
Thank you all for your time !
Have a nice day.
Candy