[gmx-users] question in pulling in gromacs 4.0

[Justin A. Lemkul]

anirban polley wrote:

> ; OPTIONS FOR WEAK COUPLING ALGORITHMS =
> ; Temperature coupling   =
> Tcoupl                   = berendsen
> ; Groups to couple separately =
> tc-grps                  = DPP  SOL Na PIP
> ; Time constant (ps) and reference temperature (K) =
> tau_t                    = 0.1   0.1   0.1   0.1
> ref_t                    = 310   310   310   310

In addition to Marks' advice, don't couple solvent and ions separately.  This is 
a common error.  See here:

http://wiki.gromacs.org/index.php/Thermostats

-Justin

-- 
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Justin A. Lemkul
Graduate Research Assistant
ICTAS Doctoral Scholar
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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