[gmx-users] How to remove charge of 5e-2 ??

[Justin A. Lemkul]

Hyunsik wrote:
> Dear experts,
> 
> Hi, 
> 
> When prepare a system, the system had +5.5. So I add 5 CL- ion to neutralize.
> 
> But as you know, the Cl charge is -1 and there still is 5e-2. how can i remove that.
> 
> i want to make totally neutral system.
> 

Fractional charges like these indicate that your topology is broken.  Check its 
contents (especially the qtot running total if the .top was created by pdb2gmx).

-Justin

> Thank you.
> 
> Hyun-- 
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-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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