[gmx-users] non-integer total charge of a Lysine molecule??

Justin A. Lemkul jalemkul at vt.edu
Thu Jun 26 22:14:50 CEST 2008

> ===========End of original message text===========
> Oh, do I choose -NH2 for N-terminus and -COO- for C-terminus in case of a neutral Lysine? The total 
> charge becomes 0.02 with such selections. If so, is the total charge 0.02 close enough to 0 (zero)
> to move on to the next step?

I would never consider a non-integral charge acceptable.  Close enough 
is only good enough in horseshoes and hand grenades, but your simulation 
is quite sensitive to this information!


> Thanks and with regards,
> Sung Hyun
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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