GROMACS version: 2020.4
GROMACS modification: No
Hello,
I have to do a simulation which in which I have to change the temperature of the system. I have included this in my mdp file:
; Temperature coupling is on
tcoupl = nose-hoover ; modified Berendsen thermostat
tc-grps = system ; two coupling groups - more accurate
tau_t = 0.4 ; time constant, in ps
ref_t = 240 ; reference temperature, one for each group, in K
; Simulated Annealing
annealing = single
annealing-npoints = 2
annealing-temp = 240 80 ; temperature decreases from 240 to 80
annealing-time = 0 2000 ; temperatre decreases from 240K at time = 0 ps to 90K at time = 2000 ps (2 ns)
My simulation that I am going to run is with a much lower cooling rate and can go as long as or even longer than 1.6 microseconds.
My question is if at all due to walltime limitations I cannot finish my simulation and I have to continue it, do I have to change the mdp file’s simulated annealing section or will gromacs take care of it it self when I just use convert-tpr to change the tpr file using the state.cpt file?
If I have to change what is the easiest way to find how to find the new initial temperature?
One more query I have is, if a 20 ns simulation takes say 4 hrs, will a 100ns simulation of the same system take 20hrs? Like does it scale linearly or not?
Awaiting your response.
Thank you.