Thank you a lot, it really helps. But I have met another problem by using williams potential, I have found such sentences in LocalLog files, could you please tell me, what is it mean?<div><img alt="1031670852659_.pic.jpg" data-iml="15240115.5" width="442px" height="149px" src="cid:31ac7c6f-a835-4dfa-b11e-87e7b17fe9ce"> </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年12月12日星期一 UTC+1 14:01:20<Matthias Krack> 写道： </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> Yes, if there is a c value given for each atomic kind, just multiply the corresponding values for each pair interaction.</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of elephant gogogo! <<a href data-email-masked rel="nofollow">qumingzi...@gmail.com</a>> Date: Monday, 12 December 2022 at 13:00 To: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: Re: [CP2K:18177] CP2K BUCKMORSE </div> <div> Thank you Matthias, but in the literature, it shows also double c, so I just calculate each c1*c2 and set it as c, is ist correct? </div> <div> <div> Krack Matthias <<a href data-email-masked rel="nofollow">matthia...@psi.ch</a>> 于2022年12月12日周一 11:11写道： </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <div> Hi Q1: That’s most likely a typo in the paper, i.e. the exponent in the denominator is missing. Q2: No need to do so, if my reply to Q1 is right. Q3: Usually, FF summands have a “mol” unit with integer exponents. Most likely, you have a product of two atomic parameters in a term which causes a mol^(1/2) unit for that parameter. HTH Matthias <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of elephant gogogo! <<a href data-email-masked rel="nofollow">qumingzi...@gmail.com</a>> Date: Monday, 12 December 2022 at 10:41 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:18175] CP2K BUCKMORSE </div> Dear CP2K users, <div> </div> <div> Question 1: </div> <div> recently, I have found such potential in the literature: </div> <div> </div> <div> <img border="0" width="1140" height="476" style="width:11.875in;min-height:4.9583in" src="https://groups.google.com/group/cp2k/attach/d055001708067/1001670510231_.pic.jpg?part=0.1&view=1"> </div> <div> It's very similar to the BUCKMORSE potential in the cp2k. But the term in the red circle is a little different,<img border="0" width="1086" height="244" style="width:11.3125in;min-height:2.5416in" src="https://groups.google.com/group/cp2k/attach/d055001708067/1021670837699_.pic.jpg?part=0.2&view=1"> </div> <div> This term is dipole induced dipole dispersion potential based on the van der Waals interactions. So how could I deal with it? </div> <div> </div> <div> Question 2: </div> <div> I have use the GENPOT to write it by myself, but it also shows a mistake, please find it in the attachment. </div> <div> </div> <div> Question 3: </div> <div> How could I set such unit mol^1/2, in the cp2k, it shows it must be a integer. </div> <div> </div> <div> Thank you very much! </div> <div> Best Regards </div> <div> Y </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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