From 4d824300736c54b4d6a9ee3f0ccbfcc8c56250ec Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sat, 20 Jan 2024 09:22:10 -0500 Subject: [PATCH] docs: document CP2K interface (#3158) Signed-off-by: Jinzhe Zeng --- doc/third-party/out-of-deepmd-kit.md | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/doc/third-party/out-of-deepmd-kit.md b/doc/third-party/out-of-deepmd-kit.md index ca5c7437fb..71dc9adb23 100644 --- a/doc/third-party/out-of-deepmd-kit.md +++ b/doc/third-party/out-of-deepmd-kit.md @@ -29,6 +29,10 @@ More details are available in - [DP-Amber](https://github.com/njzjz/dpamber/), a tiny tool to convert Amber trajectory to DPRc training data; - [The original DPRc paper](https://doi.org/10.1021/acs.jctc.1c00201). +## CP2K interface to DeePMD-kit + +[CP2K](https://github.com/cp2k/cp2k/) v2024.2 adds an interface to the DeePMD-kit for molecular dynamics. Read the [CP2K manual](https://manual.cp2k.org/trunk/methods/machine_learning/deepmd.html#deepmd-kit) for details. + ## DP-GEN [DP-GEN](https://github.com/deepmodeling/dpgen) provides a workflow to generate accurate DP models by calling DeePMD-kit's command line interface (CLI) in the local or remote server. Details can be found in [this paper](https://doi.org/10.1016/j.cpc.2020.107206).