[gmx-users] why temperature result of DMSO simulation is so low
wangkelvin64 at gmail.com
Wed Jul 9 02:34:43 CEST 2008
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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