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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--
========================================
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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