Itamar Kass wrote:
<snip>
Hi,
If you have non water molecule in the box (eg protein) their charge
might differ from 0. SO you might add ions in order to neutralize it.
In general, that is a correct solution. But in the case of a +2.57 net charge,
something is certainly wrong with the species in the simulation. This charge
represents a non-negligible rounding error that occasionally arises, and it is
doubtful that ions alone can solve it.
-Justin
Best,
Itamar
--
========================================
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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