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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
epsilon parameters were reversed. Here, we fix that small human error. This release also includes a fix for bond parameters between hydrogen and divalent carbons (issue #81) and fixed SMIRKS patterns for angle parameters around trivalent carbon in 5-membered rings (issue #84).
Added monovalent ion parameters (Joung/Cheatham) for TIP3P as default, explained in detail in the openforcefield repository issue #53. Added angle parameters for cyclobutyl groups as discussed in issue #65. Replaced R decorators with x to guarantee compatibility between OpenEye toolkits and RDKit SMIRKS parsing (#54).
Version 1.0.5 adds an extensive set of new parameters (and modification of existing SMIRKS to improve coverage) to provide full coverage of our small filtered set from DrugBank, which we internally call MiniDrugBank. A full set of changes is detailed in openforcefield/smarty#232.
Fixes a minor bug where a C-OS bond length overrode a C-OH bond length, and a major bug introduced by an earlier revision where a generic torsion had been replaced by a specialized one (to fix one bug) in a way which introduced holes in the coverage of generic torsions.
Adds a missing bond parameter and fixes some torsion SMIRKS patterns. Now can reproduce parm@frosst energies on AlkEthOH chains except for parameters where differences were deliberate for generality.
Version 1.0, a starting point (as discussed in the README.md) for a small molecule force field following in the footsteps of AMBER parm99 and parm@frosst, but in the SMIRFF format.