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