<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Uniformly on all MM atoms. The modification of the charge will be minimal in this way..<div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 15 Aug 2015, at 19:33, tarak karmakar <<a href="mailto:tarak...@gmail.com" class="">tarak...@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class=""><div class="">Dear All, <br class=""></div>While running a QM/MM simulation, I am getting an extra charge of +0.51 in my MM part.<br class=""><br class="">-----------------------------------------------------------------------------------------------------------<br class="">CHARGE_INFO| Total Charge of the Classical System: 2.510000<br class=""> DFT| Charge -2<br class="">-----------------------------------------------------------------------------------------------------------<br class=""><br class=""></div><div class="">I had a discussion on this issue earlier. I have got a suggestion saying that I need to adjust this extra charge in the MM atomic charges in the .psf file.<br class=""><br class=""></div><div class="">Would anyone please suggest me how to redistribute this excess charge in the MM atoms present in the .psf file?<br class=""><br class=""></div><div class="">Thanks and regards,<br class=""></div><div class="">Tarak<br class=""></div></div><div class=""><br class="webkit-block-placeholder"></div>
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