openforcefield openff-sage issues - Githubissues

openforcefield / openff-sage

Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.

MIT License

20 stars 3 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

[question] are the AM1-BCC partial charges calculated using an open-source software?

#12 UnixJunkie closed 1 year ago
2
Update README.md

#11 pavankum closed 11 months ago
0
Benchmarks raw data

#10 pavankum closed 1 year ago
4
Fix pip dependencies in environment.yml

#9 ocmadin opened 2 years ago
0
inputs-and-results/optimizations/vdw-v1-td-opt-vib-v1/ is missing

#8 trevorgokey opened 2 years ago
0
Cannot create conda environment with provided YAML file

#7 mattwthompson opened 2 years ago
8
Question: what is `nonbonded.library.models.targets.EvaluatorTarget.data_set_ids`

#6 lilyminium closed 2 years ago
1
Cannot run `nonbonded` setup scripts

#5 lilyminium opened 2 years ago
1
Cannot use bespoke-fit to prepare optimization

#4 lilyminium closed 2 years ago
1
Missing packages from environment

#3 lilyminium closed 2 years ago
1
failing molecule from industry benchmark set with rdkit

#2 pavankum closed 2 years ago
5
Add script to renumber parameter ids

#1 SimonBoothroyd closed 3 years ago
5