Hello users, I have some doubt regarding the reference temperature(ref_temp)option during simulated annealing, i mean in the .mdp for simulated annealing what should be the correct ref_temp i.e. 0 K(starting temerature) or the target temperature(328K) and accordingly what should be the value for gen_temp(0K or 328K).
The part of my mdp file for the simulated annealing is as follows: ;Annealing annealing=single annealing_temp=0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 328 annealing_npoints=18 annealing_time=0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 ;Temperature coupling is on in two groups Tcoupl= V-rescale tau_t= 0.1 tc-grps= System ref_t= 328 pbc= xyz ; 3-D PBC ; Pressure coupling is off pcoupl = no ; no pressure coupling in NVT compressibility= 4.5e-5 ; Generate velocites is on at 328 K. gen_vel= yes ; assign velocities from Maxwell distribution gen_temp= 328.0 ; temperature for Maxwell distribution gen_seed= 173529;generate a random seed -- * --------------------------------- Thanks and regards Bipin Singh * * *
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