Published June 25, 2019
| Version 1.0.9
Software
Open
openforcefield/smirnoff99Frosst: Version 1.0.9
- 1. University of California, Irvine
- 2. Mobley Group, University of California, Irvine
- 3. @choderalab
- 4. @MobleyLab
Description
Addresses #89: Fixes torsion t56
, where SMIRKS [!1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[*:4]
should be [!#1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[*:4]
. The first means "not an isotope with mass 1" (!1
), but we intend for it to apply to all hydrogens, so it has been changed to !#1
.
Files
openforcefield/smirnoff99Frosst-1.0.9.zip
Files
(49.6 kB)
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Additional details
Related works
- Is supplement to
- https://github.com/openforcefield/smirnoff99Frosst/tree/1.0.9 (URL)