[gmx-users] Water molecule starting at atom X can not be settled; can't find a solution

[Justin A. Lemkul]

Simone Cirri wrote:

<snip>

> ; Berendsen temperature coupling is on in three groups
> Tcoupl              =  berendsen
> tau_t               =  0.1      0.1      0.1    
> tc-grps            =  protein      sol     NA+
> ref_t               =  300      300     300

Never couple solvent and ions separately.  Surely grompp warned you that you 
should be using "Protein Non-Protein"?  See here:

http://www.gromacs.org/Documentation/Terminology/Thermostats

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
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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