deepmodeling / deepmodeling/deepmd-kit

[Feature Request] Deep model as collective variables in PLUMED

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#734 1 comment 0 reactions 0 assignees View on GitHub
enhancement
Dominant language
Python
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Description

**Summary**
Implementation of deep model, especially deep wannier, as a collective variable module in PLUMED.

**Detailed Description**

The global dipole calculated by a deep wannier model could be implemented as a collective variable in PLUMED for enhanced sampling purpose. It's helpful to also have atomic dipole implemented.

**Further Information, Files, and Links**

Contributor guide

Open the contributing guide

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