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The specific questions: Only $l = 0$ overlaps are (currently) considered, in the spirit of atoms being represented by (only) a spherical charge distribution (point charges). The overlap/attenuation function for the bond capacities is very (!) preliminary. It should be designed to reflect the actual physics, and this is work in progress. However, any ...


4

I have some limited experience with implicit solvents and attempting to polarize the system. I would suggest that if you cannot afford to model the real solvation environment, try using a shell of solvent which can be polarized correctly. This is also quite tricky to get working correctly, but may improve the situation since you are no longer using point ...


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