[gmx-users] tc-grps in Temperature coupling

[Justin Lemkul]

On 11/1/12 9:19 AM, Ali Alizadeh wrote:
> Dear All users
>
> What difference is between two codes?
>
>

Read this: http://www.gromacs.org/Documentation/Terminology/Thermostats.  I 
don't know what LI and LG are (lithium and something else?) but likely the 
latter approach is not correct.

-Justin

> ; 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
>
>

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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