[gmx-users] total charge of the system

[Justin A. Lemkul]

Sometimes when grompp reports the total charge, it shows up as a non-integer and 
can sometimes be attributed to a round-off error.  Just to be sure, check your 
topology to make sure you have integer charges on all components of your system.

-Justin

serdar durdagi wrote:
> Dear all,
> 
>  
> 
> In one of my simulations, total charge of the system is a noninteger 
> number (like +15.996). I neutralized it with 16 chlorine atoms. I am 
> using periodic boundary conditions. If I use the charge as it is, is it 
> means infinite negative total charge on the system?
> 
>  
> 
> Actually, when I check the simulation output parameters, it seems every 
> thing okay..I am just curious if it's some thing wrong..
> 
>  
> 
> Serdar
> 
> 
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-- 
========================================

Justin A. Lemkul
Graduate Research Assistant
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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