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programmingyeah / DynaMol

A non professional-grade MD simulator.
MIT License
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Electron Abstraction #1

Open programmingyeah opened 1 year ago

programmingyeah commented 1 year ago

Introduce the following: An electron state for every atom. A charge derived from said state using p-e Electron excitation by photons Photons Covalence (so no more messy infinite bonds) Improve performance using the leapfrog algorithm and hierarchical timestepping --NOTE, current algorithm is pretty much perfect, all i need to do is add hierarchical timestepping i suppose

programmingyeah commented 1 year ago

attempts at implementing covalence have lead to violent bond glitching, i should probably add some constraints

programmingyeah commented 1 year ago

implemented covalence and a circular boundary to limit the volume which particles can occupy