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<br><br>> Date: Tue, 5 Apr 2011 23:43:19 +1000<br>> From: Mark.Abraham@anu.edu.au<br>> To: gmx-users@gromacs.org<br>> Subject: Re: [gmx-users] How to remove charge of 5e-2 ??<br>> <br>> On 5/04/2011 11:17 PM, Hyunsik wrote:<br>> > Dear experts,<br>> ><br>> > Hi,<br>> ><br>> > When prepare a system, the system had +5.5. So I add 5 CL- ion to neutralize.<br>> ><br>> > But as you know, the Cl charge is -1 and there still is 5e-2. how can i remove that.<br>> <br>> Your statements are inconsistent. If you had 5.5 charge and added five <br>> chloride ions, you could not end up with 0.05.<br><br> oh.. I have mistaken.. I had 5.005 of the system charge. <br> <br> So even if added five choride ions, the system charge is not zero. there was 0.005 <br><br> that is partial charge?? If like that, topology is broken or something wrong? abnormal??<br> <br> Thank you,<br><br>
Hyun<br><br>> <br>> Mark<br>> -- <br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://lists.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!<br>> Please don't post (un)subscribe requests to the list. Use the <br>> www interface or send it to gmx-users-request@gromacs.org.<br>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists<br>                                            </body>
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