openforcefield/release-1-fitting: OpenFF "parsley" 1.0.0-RC2: Fitting Valence with QM Data
| Main Authors: | Yudong Qiu, hyejang |
|---|---|
| Format: | info software eJournal |
| Terbitan: |
, 2019
|
| Online Access: |
https://zenodo.org/record/3478573 |
Daftar Isi:
- Description The content of this release is the same as the stage-1 fitting of the previous Release 1.0 RC1. link We decided to use this version as it has a better performance in QM fitting and benchmarks. link The benchmarks on the physical properties also suggested the use of the original LJ parameters. Details will be shown in the blog post.