deepmodeling / deepmodeling/DMFF

[Feature Request] Efficient neighborlist construction/usage plugin for nonbonded force calculation

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enhancement
Dominant language
Python
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198
Forks
49
PR merge metrics
No merged PRs in 30d

Description

### Summary

Construct neighborlist using non-JITable code (for speed), and use it in downstream nonbonded force calculation.

### Motivation

The construction of nblist is the most time-consuming part of DMFF. This is because the code is written in python and JITted, but automatic differentiation is useless in the usage.
To optimize the code, we can provide a python/c++/CUDA plugin for nblist construction.

### Suggested Solutions

Possible solutions are:
* Code migrated from Gromacs N×N×M clustered neighborlist
* Code migrated from Openmm
* A CUDA kernel developed by @TablewareBox at 2020

### Further Information, Files, and Links

_No response_

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