deepmodeling / deepmodeling/dpgen
[Feature Request] Selective Dynamics not supported in DPGEN
Open
enhancement
- Dominant language
- Python
- Stars
- 399
- Forks
- 198
- Avg merge
- 15d 11h
- Merged PRs (30d)
- 44
Description
### Summary
Selective Dynamics option in vasp not working in DPGEN
### Detailed Description
Hi All,
I am calculating MLFF for Au substrates. Here, I optimized the Au substrate using VASP by fixing the bottom layers of Au. But when I do DPGEN to generate data, I cannot use the Selective Dynamics from VASP. Will this affect my MLFF? If so, is there any way to fix the layer in DPGEN or DeepMD?
### Further Information, Files, and Links
_No response_
Contributor guide
No contributing guide indexed for this repository
Assessment
This issue has not been assessed yet.