Hi

I had observed a problem with DMOL3 of Materials Studio. In truth I hope it's only configurational mistake.

My proposal is to calculate the interaction energy between ribosomal nucleotide (charge -1) and positively charged drugs (charge +5). Using the setup GGA / PBE-TS-DNP-Charge +4, and from a simple technique of Molecular Fragmentation - Energy of interaction = E (nucleotide-drug) - E (nucleotide) - E (drug) -obtained results with extremely high energetic (above -100kcal/mol). Subsequently, I've distanced residue from drug about 1000 ångström and did the same energy calculation. Chemically, the interaction energy between them should reach values ​​close to zero, but the ones that I have obtained still very energetic values​​. I have redid the same calculation, but using nucleotide and drug without charges, and finally obtained values ​​near zero. I believe that the electrostatic component of the energy value is overestimated by DMOL

What do you think?