[gmx-users] My system is non-zero charge

[David van der Spoel]

On Sat, 2004-06-05 at 08:13, Yinghong wrote:
> Hi, dear all:
> 
> I have a system which have non-zero charges, normally, we need to add
> counterions (Na or Cl) to neutralize the whole system.
> 
>  
> 
> However, in my system, when I run "grompp", non-integral charges (e.g.
> 1.50e+00) are detected, so under this case, my system 
> 
> could not keep neutral even if corresponding ions are added.
> 
>  

then you have a topology problem in your protein.

> 
> What should I do with this kind of problem?
> 
> Thanks a lot!
> 
>  
> 
> Regards
> 
> Yinghong
> 
> Hongkong University
> 
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone:  +46 18 471 4205  fax: +46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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