10.6. Interfaces out of DeePMD-kit
The codes of the following interfaces are not a part of the DeePMD-kit package and maintained by other repositories. We list these interfaces here for user convenience. An OpenMM plugin is provided from JingHuangLab/openmm_deepmd_plugin, written by the Huang Lab at Westlake University. Starting from AmberTools24, Amber Reference Manuals, providing documentation for how to enable the interface and the GitLab RutgersLBSR/AmberDPRc, providing examples mdin files; DP-Amber, a tiny tool to convert Amber trajectory to DPRc training data; CP2K v2024.2 adds an interface to the DeePMD-kit for molecular dynamics. Read the CP2K manual for details. DP-GEN 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. Mlatom provides an interface to the DeePMD-kit within MLatom’s workflow by calling DeePMD-kit’s CLI. Details can be found in this paper. ABACUS can run molecular dynamics with a DP model. User is required to build ABACUS with DeePMD-kit.10.6.1. OpenMM plugin for DeePMD-kit
10.6.2. Amber interface to DeePMD-kit
sander
includes an interface to the DeePMD-kit, which implements the Deep Potential Range Corrected (DPRc) correction. The DPRc model and the interface were developed by the York Lab from Rutgers University. More details are available in&dprc
namelist;10.6.3. CP2K interface to DeePMD-kit
10.6.4. DP-GEN
10.6.5. MLatom
10.6.6. ABACUS