måndag 9 mars 2026

RealQM for Protein Folding

RealQM is now implemented with the help of Claude for up to 100 atoms on a 200^3 grid which allows simulation of a beta hairpin peptide as a miniature protein which folds: 


You can test the code on GitHub as molecule.js, moleculedyn.js, hairpin.html, water100.html, and caffeine.html. The code uses one density and support function defined on the 200^3 grid and so runs on a MacBook Air M4 with 50 frames/s.  Upscaling to 1000 atoms on 300^3 grid with 10 frames/sec in pipe line.  

 

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