[gmx-users] 1-4 interaction problem with a Thr

[Justin A. Lemkul]

Aline Rossi wrote:

> ;TEMPERATURE COUPLING
> Tcoupl              =  berendsen
> tc-grps		    =  Protein	ISZ	SOL	NA+
> tau_t               =  0.1    	0.1	0.1	0.1
> ref_t               =  310    	310	310	310

This is asking for trouble.  See here:

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

> ;table-extension     =  1.2	

Don't adjust this parameter.  The warning you saw is because your system is 
blowing up:

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

-Justin

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-- 
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Justin A. Lemkul
Graduate Research Assistant
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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