OpenFreeEnergy / OpenFreeEnergy/openfe_analysis

Force field details

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@IAlibay is already working on this.

Since Aug 11, 2023.

Dominant language
Python
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20
Forks
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Description

Type
Setup check
Question
What FF was applied to my model?
Tool
OpenFF + RDKit
Details
For each atom in SMC -> epsilon + sigma + charge assigned, all bonded terms

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