<br />Dear Prof. Hutter,<div><br /></div><div>I sincerely appreciate your response.</div><div><br /></div><div>Regards</div><div>JL</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday 5 March 2024 at 00:03:46 UTC+13 Jürg Hutter wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>the CP2K force matching is a rather old and probably not often used feature.
<br>It works by minimizing RMS force differences from a reference calculation
<br>and a parametrized input. The optimizer is Powell's gradient free method.
<br>You can find some examples in
<br>.../tests/optimize_input/regtest-1
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>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 JayLIN <<a href data-email-masked rel="nofollow">zli...@aucklanduni.ac.nz</a>>
<br>Sent: Saturday, March 2, 2024 7:20 AM
<br>To: cp2k
<br>Subject: [CP2K:19981] Re: Inquiry Regarding Force_Matching
<br>
<br>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.
<br>On Saturday 2 March 2024 at 13:52:31 UTC+13 JayLIN wrote:
<br>Dear all,
<br>
<br>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.
<br>
<br>Thank you for your assistance.
<br>
<br>Regards,
<br>JL
<br>
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