[gmx-users] tc-grps in Temperature coupling

[Ali Alizadeh]

Dear All users

What difference is between two codes?


; Temperature coupling is on
tcoupl        = berendsen
tc-grps        = System   ----------->   whole system
tau_t        = 0.1
ref_t        = 240
; Pressure coupling is on
pcoupl        = berendsen
pcoupltype    = isotropic
tau_p        = 2.0
ref_p        = 300.0
compressibility = 4.5e-5

-------------------------------------------------

; Berendsen temperature coupling is on in two groups
Tcoupl              =  berendsen
tc-grps            =  SOL      LI    LG
--------------------------->  selecting groups
tau_t               =  0.1      0.1    0.1    ; ps
ref_t               =  240      240    240    ; K

Pcoupl              =  berendsen
Pcoupltype          =  isotropic
tau_p               =  2
compressibility     =  4e-5
ref_p               =  300


-- 
Sincerely

Ali Alizadeh