[CP2K-user] [CP2K:19994] Re: Inquiry Regarding Force_Matching

[JayLIN]

Dear Prof. Hutter,

I sincerely appreciate your response.

Regards
JL
On Tuesday 5 March 2024 at 00:03:46 UTC+13 Jürg Hutter wrote:

> Hi
>
> the CP2K force matching is a rather old and probably not often used 
> feature.
> It works by minimizing RMS force differences from a reference calculation
> and a parametrized input. The optimizer is Powell's gradient free method.
> You can find some examples in
> .../tests/optimize_input/regtest-1
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of JayLIN 
> <zli... at aucklanduni.ac.nz>
> Sent: Saturday, March 2, 2024 7:20 AM
> To: cp2k
> Subject: [CP2K:19981] Re: Inquiry Regarding Force_Matching
>
> I found that Professor Roethlisberger and her team have implemented the 
> force matching protocol in CPMD, referencing the paper by Maurer, P.; 
> Hugosson, H. W.; Colombo, M. C.; Rothlisberger, U. (J. Chem. Theory Comput. 
> 2007, 3, 628-639). However, I am uncertain whether the force field matching 
> procedure in CP2K is also derived from the same paper.
> On Saturday 2 March 2024 at 13:52:31 UTC+13 JayLIN wrote:
> Dear all,
>
> I am currently in the process of learning how to effectively utilize Force 
> Matching in CP2K. Despite my efforts, I have been unable to locate a 
> comprehensive resource, such as a paper or book, that elucidates this 
> procedure or model about how to construct the force field. I would greatly 
> appreciate it if someone could provide guidance or suggest relevant 
> materials.
>
> Thank you for your assistance.
>
> Regards,
> JL
>
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