Hi, I have question about unfolding. I use three different ways respectively but all failed. The three way is, 1. 600K in 20ns, then the system explode. 2. 400K in 10ns, the protein is very stable and the value is almost the same in radius of gyration. 3. heating up from 300K to 400K in 2ns and the other 2ns for 400K only, then the protein is still stable and the value is almost the same in radius of gyration. Below is the mdp file of the heating. What's wrong with my system?
regards, Hsin-Lin ------------------------- title        = ttt cpp                 =  /lib/cpp constraints         =  hbonds ;define              =  -DFLEX_SPC integrator          =  md emtol               =  100.0 emstep              =  0.005 dt                  =  0.002    ; ps ! nsteps              =  2000000  ; total 4 ns nstcomm             =  500 nstxout             =  500 nstvout             =  500 nstfout             =  500 nstlog              =  500 nstenergy           =  500 nstlist             =  5 ns_type             =  grid rlist               =  1. rcoulomb            =  1. rvdw                =  1. coulombtype         =  PME fourierspacing      =  0.12 pme_order           =  4 optimize_fft        =  yes Tcoupl              =  v-rescale tc-grps             =  Protein Non-Protein ;tau_t               =  0.1  0.1 tau_t               =  0.2 0.2 ref_t               =  300 300 energygrps          =  A-chain B-chain SOL  NA+ Pcoupl              =  berendsen Pcoupltype          =  isotropic ;tau_p               =  0.1 tau_p               =  0.25 compressibility     =  5.4e-5 ref_p               =  1.0 gen_vel             =  yes gen_temp            =  300 gen_seed            =  173529 ; Annealing annealing           =  single single annealing_npoints   =  21 21 annealing_time      =  0 100 200 300 400 500 600 700 800 900 1000 1100 1200 1300 1400 1500 1600 1700 1800 1900 2000 0 100 200 300 400 500 600 700 800 900 1000 1100 1200 1300 1400 1500 1600 1700 1800 1900 2000 annealing_temp      =  300 305 310 315 320 325 330 335 340 345 350 355 360 365 370 375 380 385 390 395 400 300 305 310 315 320 325 330 335 340 345 350 355 360 365 370 375 380 385 390 395 400 ---------------------
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