openforcefield smirnoff99Frosst issues

openforcefield / smirnoff99Frosst

A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format

Creative Commons Attribution 4.0 International

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issues

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Drop use of `pkg_resources`

#108 mattwthompson closed 2 months ago
0
Update miniconda URL

#107 mattwthompson closed 2 years ago
0
Same periodicity specified twice for a single torsion in smirnoff99Frosst-1.1.0.offxml

#106 coleb closed 4 years ago
4
t47 barrier height possibly too small

#105 diogomart closed 4 years ago
3
Unclear use of idivf

#104 diogomart opened 5 years ago
4
Provide provenance info for ion parameters

#103 j-wags opened 5 years ago
3
[WIP] Temporarily add angle a21b test parameter

#102 davidlmobley closed 5 years ago
0
Add expected-failure test

#101 j-wags closed 5 years ago
0
Adds DOI info for 1.1.0 release

#100 j-wags closed 5 years ago
0
smirnoff99Frosst-1.1.0

#99 j-wags closed 5 years ago
0
[WIP] Add smirnoff99Frosst-1.0.10 by migrating OFFXML from OFF toolkit and adding hbond constraints

#98 j-wags closed 5 years ago
0
Standard release process

#97 j-wags opened 5 years ago
0
[WIP] Add all previous version of smirnoff99Frosst and test conda-install

#96 j-wags closed 5 years ago
1
Bad C-O single bond length for ethers

#95 cbayly13 opened 5 years ago
4
Bring in hierarchy fixes/bugfixes made in `openforcefield` once infrastructure ready

#94 davidlmobley closed 5 years ago
1
Fix missing torsion issue from Roche set

#93 davidlmobley opened 5 years ago
0
Possible issues with out-of-plane aryl amines in minimized geometries

#92 jchodera opened 5 years ago
0
Convert to cookiecutter build system and add entry point mechanism for OpenFF toolkit

#91 andrrizzi closed 5 years ago
9
Fix typo in parameter `t56`

#90 bannanc closed 5 years ago
2
Fix typo in t56

#89 bannanc closed 5 years ago
1
Should license be CC BY 4.0, rather than MIT?

#88 jchodera closed 5 years ago
4
Update README with new Version information and change to cc-by-4.0 license

#87 bannanc closed 5 years ago
5
Fix human error in order of smirnoff parameters

#86 bannanc closed 5 years ago
1
Fix 5-membered ring angle parameter and README links

#85 bannanc closed 5 years ago
1
Possible issue with angle parameter involving five-membered rings

#84 hjuinj closed 5 years ago
10
Update CH bond parameter and README

#83 bannanc closed 6 years ago
2
Update README

#82 bannanc closed 5 years ago
3
potential human error with respect to C-H bond for triple bonded carbon

#81 davidlmobley closed 5 years ago
4
Update README.md to fix formatting error

#80 mikemhenry closed 6 years ago
0
Differences in how some torsions are modeled in SMIRNOFF vs GAFF for a molecule in FreeSolv

#79 maxentile opened 6 years ago
9
Can we control the author list on Zendo?

#78 bannanc opened 6 years ago
2
Make torsions next to nitro groups consistent

#77 bannanc opened 6 years ago
0
Pass atom "identifier" to ParmEd

#76 slochower closed 6 years ago
2
Update details for 1.0.7 release

#75 davidlmobley closed 6 years ago
1
Add hydroxyl hydrogen radii, remove generics, update for 1.0.7 release

#74 davidlmobley closed 6 years ago
1
Many bonds are being assigned wildcard parameters in alpha-cyclodextrin

#73 slochower closed 6 years ago
10
Remove generic parameters from this ffxml file

#72 bannanc closed 6 years ago
12
Address poor behavior with ethers and amines with halogens

#71 bannanc closed 6 years ago
5
add version 1.0.6 links to README

#70 bannanc closed 6 years ago
2
very minor typo in README

#69 bannanc closed 6 years ago
0
Updates for 1.0.6 release

#68 bannanc closed 6 years ago
2
Add parameter assignment/energy comparison tests

#67 bannanc opened 6 years ago
9
Add cyclobutane parameters which produce puckered ring

#66 bannanc closed 6 years ago
1
Add cyclobutane parameters which produce puckered ring

#65 bannanc closed 6 years ago
17
Protonated carbonyl parameters

#64 bannanc opened 7 years ago
0
How do we Validate changes in SMIRNOFF?

#63 bannanc opened 7 years ago
1
Possible mis-ordering in carbonyl bond parameters

#62 bannanc closed 7 years ago
11
Adjust hydroxyl hydrogen to have a small radius, requires more research

#61 bannanc closed 6 years ago
8
SMIRNOFF release after Spring/Summer Pull Requests

#60 bannanc closed 6 years ago
6
Update to include default monovalent ion parameters

#59 davidlmobley closed 7 years ago
0