Software Open Access

openforcefield/smirnoff99Frosst: Version 1.1.0

David L. Mobley; Caitlin Bannan; Jeff Wagner; Andrea Rizzi; Nathan M. Lim; Mike Henry

Adds hydrogen bond constraints. Updates contents to SMIRNOFF 0.3 spec (spec change performed by OFF toolkit 0.4.0 reading smirnoff99Frosst-1.0.9, and then writing the ForceField object out in the 0.3 spec). Fixes several issues with FF hierarchy, SMIRKS patterns. This fixes some issues with coverage of certain areas of chemical space, and parameters which could never be utilized due to hierarchy issues. Full details available in openforcefield/openforcefield Issue 367.

Files (108.4 kB)
Name Size
openforcefield/smirnoff99Frosst-1.1.0.zip
md5:f995501edd7ac767adc124498bc9f3d2
108.4 kB Download
349
59
views
downloads
All versions This version
Views 34998
Downloads 5920
Data volume 3.1 MB2.2 MB
Unique views 28889
Unique downloads 3317

Share

Cite as