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openforcefield / openff-recharge

An automated framework for generating optimized partial charges for molecules
MIT License
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Merz-Singh-Kollman (MSK) shell support for ESP points #83

Closed wwilla7 closed 2 years ago

wwilla7 commented 3 years ago

Hi,

I would like to request a feature of using a Merz-Singh-Kollman (MSK) scheme for the grid setting to reconstruct ESPs and fields data from QCArchive.

For the MSK shell grid points, I'd like to be able to pass two user-defined parameters:

  1. A list of scaling factors or a spacing/increment factor to scale the VdW radii
  2. A surface density - the number of points to generate per square angstrom of surface area

Thank you for looking into this!

SimonBoothroyd commented 2 years ago

@wwilla7 sorry for the delay in this, this should be supported in the next release. See examples/qc-data-generation/generate-psi4.py for details and let me know if you have any questions.