openforcefield/smirnoff99Frosst
A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
PythonCC-BY-4.0
Issues
- 4
Same periodicity specified twice for a single torsion in smirnoff99Frosst-1.1.0.offxml
#106 opened by coleb - 3
t47 barrier height possibly too small
#105 opened by diogomart - 1
Bring in hierarchy fixes/bugfixes made in `openforcefield` once infrastructure ready
#94 opened by davidlmobley - 9
Add parameter assignment/energy comparison tests
#67 opened by bannanc - 8
Conda install location question
#56 opened by bannanc - 15
Conda installing on different channels
#50 opened by bannanc - 4
Unclear use of idivf
#104 opened by diogomart - 3
Provide provenance info for ion parameters
#103 opened by j-wags - 4
Bad C-O single bond length for ethers
#95 opened by cbayly13 - 0
Standard release process
#97 opened by j-wags - 9
Differences in how some torsions are modeled in SMIRNOFF vs GAFF for a molecule in FreeSolv
#79 opened by maxentile - 1
Fix typo in t56
#89 opened by bannanc - 0
Fix missing torsion issue from Roche set
#93 opened by davidlmobley - 0
- 3
Update README
#82 opened by bannanc - 4
Should license be CC BY 4.0, rather than MIT?
#88 opened by jchodera - 4
- 10
- 2
Can we control the author list on Zendo?
#78 opened by bannanc - 0
Make torsions next to nitro groups consistent
#77 opened by bannanc - 2
Pass atom "identifier" to ParmEd
#76 opened by slochower - 5
- 8
- 12
Remove generic parameters from this ffxml file
#72 opened by bannanc - 10
- 5
- 6
- 17
- 0
Protonated carbonyl parameters
#64 opened by bannanc - 11
Possible mis-ordering in carbonyl bond parameters
#62 opened by bannanc - 1
How do we Validate changes in SMIRNOFF?
#63 opened by bannanc - 2
README smirnoff typo
#55 opened by bannanc - 3
Change 'R' to 'x' to be RDKit compatible
#54 opened by bannanc - 1
Fix pre-link script warning?
#28 opened by nathanmlim - 3
- 4
XML tag
#53 opened by davidlmobley - 0
Parameters that need further investigation
#49 opened by bannanc - 2
- 6
Tellurium parameters (not in AMBER)
#30 opened by bannanc - 14
Torsions around P-N (not in Parm99/Parm@Frosst)
#32 opened by bannanc - 6
- 6
- 7
Parameters that should be more generic
#34 opened by bannanc - 2
Missing some S-H bonds
#31 opened by bannanc - 2
S-Halogen (not in parm99/parm@Frosst)
#33 opened by bannanc - 5
Change order to appropriately type Carboxylates
#38 opened by bannanc - 3
Confusing angle in nitro like group
#36 opened by bannanc - 6
- 1
Torsions around non-single C~S bonds
#41 opened by bannanc - 1
CT-Nitro group N torsion
#42 opened by bannanc