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RE: Classical Molecular Dynamics Series [Part - 4b]: Running small systems on your computer
You are welcome :D. So what are the underlying equations that these numerical programs use?
You are welcome :D. So what are the underlying equations that these numerical programs use?
The most underlying equation of any Classical MD program is 2nd law of Newton F=ma=-del(U), U represents the potential . I have touched upon those topics in the early parts of my series. But the numerical integrator has to take care of the symplectic property and reversible nature of equations.