Dear all,
I would like to optimize some bonded terms with high penalties for a ligand that contains only C,H,N ans O atoms using GAFF2.
- Is there any articles or tutorials that explain in details the approach (QM basis sets and codes to use for this task)?
- An other question : For GAFF2, what is the threshold value to determine that a parameter should be re optimized? Is it the same value for CHARMM/CGENFF i.e. PENALTY > 10?
Thank you for your help and insights
Stéphane
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Received on Thu Feb 17 2022 - 10:00:02 PST
