<div dir="ltr">Hi, Chanwoo,<div><br></div><div>Thanks for your advice. Now I understand the meaning of USE_GEEP_LIB.</div><div>I have read the exercise you referred. But there is still something confusing me.</div><div>Where should I get the extra GEEP library (referred by Matt in his answer)?</div><div><br></div><div><br>在 2017年12月8日星期五 UTC+8下午4:30:03，Chanwoo Noh写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear Tianshu Jiang<div><br></div><div>I am not an expert, so there may be some mistakes, but I will let you know what I understood.</div><div><span style="color:inherit;font-size:inherit">Original exercise in </span><a href="https://www.google.com/url?q=https%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2015_cecam_tutorial%3Aurea&sa=D&sntz=1&usg=AFQjCNEmCVYCfrHKrkgpP2wmlnNQ3IvtQw" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2015_cecam_tutorial%3Aurea\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEmCVYCfrHKrkgpP2wmlnNQ3IvtQw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2015_cecam_tutorial%3Aurea\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEmCVYCfrHKrkgpP2wmlnNQ3IvtQw';return true;">https://www.cp2k.org/<wbr>exercises:2015_cecam_tutorial:<wbr>urea</a><span style="color:inherit;font-size:inherit"> is for the QM/MM method using semi-empirical method.</span></div><div><span style="color:inherit;font-size:inherit">However, when we use the GPW method instead of semi-empirical method, the additional options also be changed.</span></div><div><span style="color:inherit;font-size:inherit">1. "ECOUPL COULOMB" should be changed to "ECOUPL GAUSSIAN".</span></div><div>2. "USE_GEEP_LIB 6" option should be inserted in &QMMM.</div><div>Here, "USE_GEEP_LIB 6" is the option for using the library in which point charges of MM atoms are approximated as the sum of Gaussians.</div><div>The variable of USE_GEEP_LIB is the number of Gaussians used in the approximation.</div><div>Therefore, the larger the variable, the higher the accuracy and 6 seems to be adequate.</div><div><br></div><div>I recommend you to read the following exercise <a href="https://www.cp2k.org/events:2016_summer_school:qmmm" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fevents%3A2016_summer_school%3Aqmmm\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGcBBZguQn0nfS62YNS0K5Qm57IoA';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fevents%3A2016_summer_school%3Aqmmm\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGcBBZguQn0nfS62YNS0K5Qm57IoA';return true;">https://www.cp2k.org/<wbr>events:2016_summer_school:qmmm</a><wbr> .</div><div><br>2017년 12월 8일 금요일 오후 4시 53분 32초 UTC+9, Tianshu Jiang in Beijing 님의 말:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi, Chanwoo,<div><br></div><div>I encountered the same problem yesterday, but I have no idea what should be written in MM_POTENTIAL and their meanings. </div><div>And what value should be set to variable USE_GEEP_LIB ?</div><div><br></div><div>I don't major in chemistry or physics.</div><div>I'll appreciate for your reply !</div><div><span style="color:rgb(0,0,0);font-family:monospace;text-transform:uppercase"><br></span></div><div><br></div><div><br>在 2016年9月6日星期二 UTC+8下午5:06:56，Chanwoo Noh写道：<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Matt W,<div><br></div><div>Your answer solves the problem. I really thanks for your kind answer.</div><div><br></div><div>Chanwoo</div></div></blockquote></div></div></blockquote></div></div></blockquote></div></div>