[gmx-users] non-zero charge
jalemkul at vt.edu
Fri Sep 5 12:06:32 CEST 2014
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).
> With regards,
> On Fri, Sep 5, 2014 at 11:14 AM, Lovika Moudgil <lovikamoudgil at gmail.com>
>> 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 .
>> Gromacs Users mailing list
>> * Please search the archive at
>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>> * For (un)subscribe requests visit
>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
>> send a mail to gmx-users-request at gromacs.org.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
More information about the gromacs.org_gmx-users