[CP2K-user] [CP2K:18176] CP2K BUCKMORSE

[Krack Matthias]

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

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of elephant gogogo! <qumingzizhemenan at gmail.com>
Date: Monday, 12 December 2022 at 10:41
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:18175] CP2K BUCKMORSE
Dear CP2K users,

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

[cid:4b8d3e9b-67f2-4145-855d-015c7326ffd9]
It's very similar to the BUCKMORSE potential in the cp2k. But the term in the red circle is a little different,[cid:98881dbc-b68d-45fc-b4b0-11a94d2cd258]
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
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1454b0fc-13e9-4ed7-a6b3-6db997aa7359n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/1454b0fc-13e9-4ed7-a6b3-6db997aa7359n%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZRAP278MB08278AB35E64E3E6A96AB676F4E29%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221212/f506ce18/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1001670510231_.pic.jpg
Type: image/png
Size: 78068 bytes
Desc: 1001670510231_.pic.jpg
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221212/f506ce18/attachment-0002.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1021670837699_.pic.jpg
Type: image/png
Size: 41108 bytes
Desc: 1021670837699_.pic.jpg
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221212/f506ce18/attachment-0003.png>