Breakthrough: RealQM for Big Molecules

With the help of Claude Code RealQM is now implemented in a version with active valence electrons which can be used for large molecules. A first simple test is Glycine NH2-CH2-COOH, which is the simplest amino acid with proteins built from 20-300 amino acids.

Below you see RealQM running on a MacBook Air with 100^3 grid in minutes (with up to 5 atoms on 200^3 grid). You can test yourself downloading from Claes542 on GitHub  (C:green, N:blue, O:red, H:white), 

• molecule.js (10-atom support, dynamic grid)
• molecule.html (grid selector)
• glycine.html
• co2.html  nh3.html  h2co.html
• h2o.js h2o.html  run to find binding energy 0.48 Hartree compared to 0.35 observed (no calibration)

This is only a first test. Will add molecule dynamics based on real forces from potentials. Simulation of protein folding appears as a clear possibility. The code is 3-line explicit updating of densities, free boundary and potentials and great speed up awaiting. 

PS1 The valence electrons (H=1, N=3, O=2, C=4) are here homogenized into non-overlapping electron charges of charge 1, 3, 2 and 4 with reduction of potentials representing no self-repulsion, but can be split into charge 1 electrons if needed. Max number of valence electrons appears to be 4. 

PS2 Another case Camphor C10H16O (27 atoms on 100^3 grid):

PS3 Solvated Caffeine C8H10N4O2 + 9H2O  (51 atoms on 100^3 grid)

PS4 Can now run 1000 atoms on 300^3 grid.