Software Open Access
openforcefield/openforcefields: Version 1.2.1 "Parsley" Update
Jeff Wagner; Matt Thompson; David Dotson; hyejang; Jaime Rodríguez-Guerra
This bugfix release manually changes two bond force constants (b24 and b27) to resolve an issue seen in propyne substituents when using hydrogen mass repartitioning with a 4fs timestep. Full details are available at https://github.com/openforcefield/openforcefields/issues/19 and in the reproduce_propyne_hmr.ipynb notebook in the release assets on GitHub.
Files
(208.9 kB)
| Name | Size | |
|---|---|---|
|
openforcefield/openforcefields-1.2.1.zip
md5:884715843328f90b6e1c959f6a9c9cff |
208.9 kB | Download |
947
61
views
downloads
| All versions | This version | |
|---|---|---|
| Views | 947 | 79 |
| Downloads | 61 | 3 |
| Data volume | 9.7 MB | 626.8 kB |
| Unique views | 649 | 66 |
| Unique downloads | 55 | 3 |
Available in
Indexed in
Indexed in
- Publication date:
- September 9, 2020
- DOI:
-
- Related identifiers:
- Supplement to
- Communities:
- License (for files):
- Other (Open)