Supported PBE Solvers used in the energies calculation step (step 3) of MCCE4:

🚀 MCCE4 is now using NextGenPB (NGPB) from the Rocchia Lab (IIT) as its default PBE solver.
The former default PBE solver Delphi from the Honig Lab and Zap TK from OpenEye Scientific are also available.

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🔹 NextGenPB (NGPB) - Rocchia Lab (IIT)

Developed by Vincenzo di Florio at the Rocchia Lab, IIT Genova, Italy.

🔹 Delphi

A standard PBE solver used in previous versions of MCCE developed at the Honig Lab @ Columbia University. Well-established for electrostatic calculations.

🔹 Zap TK - OpenEye Scientific

To use Zap TK, you must obtain an OpenEye license:
🔗 Request a License

Zap Installation:

• Follow the OpenEye Toolkit Setup Instructions: 🔗 License Setup

• Add the toolkit to your mc4 environment (see Installation section):

   conda activate mc4
   conda install -c openeye openeye-toolkits
  

• Test if your license and installation are working with:

    oecheminfo.py
  

• When using Zap, we highly recommend setting the salt concentration to 0.05 for best results, i.e:

   step3.py -s zap -salt 0.05
  

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