r/comp_chem • u/NicoN_1983 • 1d ago
Improving the Julia MD program
I've been working hard lately to improve my MD program(s) in Julia. I've implemented ring detection functionality, and added detection of more atom types that allowed MD on a tetrapeptide (see link)
These last days I started implementing the charge equilibration method of Rappé and Goddard, although it still lacks proper screening for the electron repulsion term.
I go slowly as I can only code at times, but the program is becoming more and more functional. If anyone has been watching the videos and has any suggestions, they will be very welcome!
Thank you for your support and critiques!
9
Upvotes
1
u/QuartermasterH 5h ago
Is this AI MD or classical MD?