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