Benchmark assessment of molecular geometries and energies from small molecule force fields
| Main Author: | Lim, Victoria |
|---|---|
| Format: | info Proceeding Journal |
| Bahasa: | eng |
| Terbitan: |
, 2020
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| Subjects: | |
| Online Access: |
https://zenodo.org/record/3774680 |
Daftar Isi:
- This presentation is a part of the Open Force Field Virtual Meeting 2020. Abstract: I will present my results on a comparison of several small molecule force fields in terms of how well they can reproduce geometries and relative conformer energies with respect to QM reference data.