[gmx-users] How to remove charge of 5e-2 ??
nammika at hotmail.com
Wed Apr 6 01:02:46 CEST 2011
> Date: Tue, 5 Apr 2011 23:43:19 +1000
> From: Mark.Abraham at anu.edu.au
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] How to remove charge of 5e-2 ??
> On 5/04/2011 11:17 PM, 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.
> Your statements are inconsistent. If you had 5.5 charge and added five
> chloride ions, you could not end up with 0.05.
oh.. I have mistaken.. I had 5.005 of the system charge.
So even if added five choride ions, the system charge is not zero. there was 0.005
that is partial charge?? If like that, topology is broken or something wrong? abnormal??
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