Hi
I am doing simulation of the mixture of DMSO and water . I put 512 DMSO moleculers and 917 water moleculers in a box . The given temperature is 290K , and pressure is 1 bar . After simulation completed , I used g_traj to produce xvg file , then I saw that simulation gave a temperatue result of about 200K. Some documents tell me DMSO simulation usually gives 5-7 K lower than you have given in mdp file ,e.g. if you give 300K in mdp file , but simulation result gives 295 K . I wonder why my simulation gave so low temperture ,any hints is appreciated. Part of my mdp file: Tcoupl = berendsen tau_t = 0.1 0.1 tc-grps = DMSO SOL ref_t = 290 290 ; Pressure coupling is not on Pcoupl = parrinello-rahman tau_p = 0.5 compressibility = 4.5e-5 ref_p = 1.0 ; Generate velocites is on at 190 K. gen_vel = yes gen_temp = 290.0 gen_seed = 173529
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