Sampling and reweighting scripts are working with SMILES string using the openff-toolkit

wiederm / endstate_correction

Endstate corrections from MM to QML potential

https://wiederm.github.io/endstate_correction/

MIT License

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Sampling and reweighting scripts are working with SMILES string using the openff-toolkit #72

Closed wiederm closed 1 year ago

wiederm commented 1 year ago

Description

We have previously relied on the CHARMM topology/parameter files to set up a system for sampling and reweighting, this is changed in the scripts that we provide as part of this package. This change will make it easier for other scientists to use this package since only the SMILES string needs to be specified.

Todos

[x] System generation and parametrization with openff-toolkit

Status

[x] Ready to go

xiki-tempula commented 1 year ago

Thanks. I think this is not too different from how I generate the file. Except I use OE to get the sdf from smiles and then feed smiles into openff.

codecov-commenter commented 1 year ago

Codecov Report

Merging #72 (a0e9b72) into main (1173246) will not change coverage. The diff coverage is n/a.

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Additional details and impacted files