# [CP2K-user] [CP2K:18178] CP2K BUCKMORSE

Krack Matthias matthias.krack at psi.ch
Mon Dec 12 13:01:07 UTC 2022

```Yes, if there is a c value given for each atomic kind, just multiply the corresponding values for each pair interaction.

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of elephant gogogo! <qumingzizhemenan at gmail.com>
Date: Monday, 12 December 2022 at 13:00
Subject: Re: [CP2K:18177] CP2K BUCKMORSE
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?

Krack Matthias <matthias.krack at psi.ch<mailto:matthias.krack at psi.ch>> 于2022年12月12日周一 11:11写道：
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

Date: Monday, 12 December 2022 at 10:41
Subject: [CP2K:18175] CP2K BUCKMORSE
Dear CP2K users,

Question 1:
recently, I have found such potential in the literature:

[cid:18506331bd66e7a8e31]
It's very similar to the BUCKMORSE potential in the cp2k. But the term in the red circle is a little different,[cid:18506331bd66b7ca4232]
This term is dipole induced dipole dispersion potential based on the van der Waals interactions. So how could I deal with it?

Question 2:
I have use the GENPOT to write it by myself, but it also shows a mistake, please find it in the attachment.

Question 3:
How could I set such unit mol^1/2, in the cp2k, it shows it must be a integer.

Thank you very much!
Best Regards
Y
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