[gmx-users] System has non-zero total charge: 2.570000e+00

Justin A. Lemkul jalemkul at vt.edu
Sat Sep 12 22:57:41 CEST 2009

najwa drici wrote:
> hello Gromacs users,
> I have some problems about the total charge of system using Gromacs.
> I wanted to perform molecular dynamic simulation in box of SPC water. 
> before energy minimization step , I performed the preprosessing 
> step using grompp  . However, there’s a note that : System has non-zero 
> total charge: 2.570000e+00 “.
> why the total charge of system is not an integer?

Something is broken.  Check the topology to see what is causing the non-integral 
charge.  If you want any other help, you'll have to describe what you're doing 
in much greater detail.


> thank you
> nejoua DRICI 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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