Software Open Access
openforcefield/openff-forcefields: Version 2.0.0 "Sage"
Jeff Wagner; Matt Thompson; David Dotson; hyejang; SimonBoothroyd; Jaime Rodríguez-Guerra
This force field is identical to 2.0.0-rc.2 Sage except that:
- The parameter IDs have been renumbered to be sequential in all sections (for example,
t70dis nowt79). For more information see https://github.com/openforcefield/openff-sage/pull/1 - The
openff_unconstrained-2.0.0.offxmlfile has had TIP3P geometry constraints added, but all other hydrogen bonds remain unconstrained. - Formatting cleanup and cosmetic changes
This force field is applicable to druglike molecules consisting of the elements C, H, O, N, P, S, F, Cl, Br, and I, and the monoatomic ions Li+, Na+, K+, Rb+, F-, Cl-, Br-, and I-. The nonbonded parameters in this force field were optimized assuming use with TIP3P water, and so TIP3P parameters are included in the force field.
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(348.5 kB)
| Name | Size | |
|---|---|---|
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openforcefield/openff-forcefields-2.0.0.zip
md5:98b0e68030f304c2f233d2a0b6c6d594 |
348.5 kB | Download |
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| Data volume | 38.4 MB | 8.0 MB |
| Unique views | 2,046 | 527 |
| Unique downloads | 133 | 23 |
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- Publication date:
- August 18, 2021
- DOI:
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- Other (Open)