Published February 14, 2019
| Version v1.0.8
Software
Open
openforcefield/smirnoff99Frosst: Fix human error in polar hydrogens
- 1. University of California, Irvine
- 2. Mobley Group, University of California, Irvine
- 3. @MobleyLab
Description
In our paper about the SMIRNOFF format, we introduced a non-zero hydrogen parameter for polar hydrogens. Unfortunately, in the first introduction of these terms in our official force field the rmin_half and epsilon parameters were reversed. Here, we fix that small human error.
Files
openforcefield/smirnoff99Frosst-v1.0.8.zip
Files
(13.9 kB)
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Additional details
Related works
- Is supplement to
- https://github.com/openforcefield/smirnoff99Frosst/tree/v1.0.8 (URL)