> Date: Tue, 5 Apr 2011 23:43:19 +1000 > From: mark.abra...@anu.edu.au > To: gmx-users@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?? Thank you, Hyun > > Mark > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
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