On 9/5/14, 3:27 AM, Indu Kumari wrote:
Good afternoon,
No, if your system is showing some charge then it gives a note not an
error. So the reason is something else, check your .mdp file.
In this case, a fractional net charge of this magnitude indicates a serious
topology error. It is a note rather than a warning because of floating-point
math, which can lead to very small, meaningless fractional charges (on the order
of 0.0001 or so, usually), so we cannot with certainty always say that a
fractional charge is "wrong" (and hence an error).
-Justin
With regards,
Indu
On Fri, Sep 5, 2014 at 11:14 AM, Lovika Moudgil <lovikamoud...@gmail.com>
wrote:
Hi Everyone , I want to ask one question , that my system have non-zero
total charge and its not an integer too .
System has non-zero total charge: -0.255000
Is this one of the reason that my system is blowing up .
Regards
Lovika
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
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